NP-MRD: Showing NP-Card for 1-[5-(dimethylamino)-1,6,7-trimethoxy-8-(methyldisulfanyl)-3,4-dihydro-2-benzothiopyran-1-yl]ethanone (NP0212995)

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Record Information

Version

2.0

Created at

2022-09-05 11:50:08 UTC

Updated at

2022-09-05 11:50:08 UTC

NP-MRD ID

NP0212995

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1-[5-(dimethylamino)-1,6,7-trimethoxy-8-(methyldisulfanyl)-3,4-dihydro-2-benzothiopyran-1-yl]ethanone

Description

1-[5-(Dimethylamino)-1,6,7-trimethoxy-8-(methyldisulfanyl)-3,4-dihydro-1H-2-benzothiopyran-1-yl]ethan-1-one belongs to the class of organic compounds known as isothiochromanes. These are organic heterocyclic compounds containing an isothiochromane moiety. 1-[5-(dimethylamino)-1,6,7-trimethoxy-8-(methyldisulfanyl)-3,4-dihydro-2-benzothiopyran-1-yl]ethanone is found in Polycarpa aurata. 1-[5-(Dimethylamino)-1,6,7-trimethoxy-8-(methyldisulfanyl)-3,4-dihydro-1H-2-benzothiopyran-1-yl]ethan-1-one is a moderately basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 04121514322D          

 25 26  0  0  0  0            999 V2000
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3276   -2.2820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6098   -3.0572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3882   -2.2820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1060   -3.0572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2007   -2.1387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  7 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 15 21  1  0  0  0  0
 11 21  1  0  0  0  0
 21 22  2  0  0  0  0
  3 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END

     RDKit          3D

 50 51  0  0  0  0  0  0  0  0999 V2000
    0.2648    2.4606   -3.0272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0201    2.4987   -1.6256 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1550    1.3349   -0.8580 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3877    1.0443   -0.2953 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4046    1.9568   -0.5340 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6769    3.0545    0.2902 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5845   -0.0887    0.4576 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8593   -0.3636    1.0263 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8881   -1.1272    0.3453 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1921    0.1253    2.3531 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4894   -0.9415    0.6339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7434   -0.6654    0.0769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9063    0.4978   -0.6783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5184    0.9041   -1.2626 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5751    2.8015   -2.1651 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9630    4.0854   -0.9215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8531   -1.6238    0.2862 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2340   -1.5037    1.5976 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1946   -2.3595    2.0353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9666   -1.5159   -0.6882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6266   -1.8613   -2.0996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1059   -1.1862   -0.4434 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2031   -3.2930    0.0266 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4170   -3.4121    0.7854 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7022   -2.1469    1.5121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2370    1.6256   -3.5350 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3625    2.2591   -3.0876 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0179    3.4594   -3.4298 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7513    3.6026    0.6119 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2384    3.8034   -0.3382 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2269    2.8096    1.2044 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4280   -1.7972    1.0475 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5164   -1.6407   -0.5553 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6566   -0.3935   -0.0262 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3749    0.7365    2.7951 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1378    0.7122    2.2322 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3880   -0.7339    3.0555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8794    3.7699   -0.3732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1418    4.1504   -0.1791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1462    5.0276   -1.4439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8776   -3.4395    1.9351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2135   -2.1865    1.6632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2667   -2.2201    3.1565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5811   -1.6532   -2.3763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7330   -2.9913   -2.2378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2866   -1.4454   -2.8546 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3609   -4.2825    1.5038 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2094   -3.7018    0.0636 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6629   -2.0939    2.0207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0802   -2.0517    2.3198 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
  7 11  2  0
 11 25  1  0
 25 24  1  0
 24 23  1  0
 23 17  1  0
 17 18  1  1
 18 19  1  0
 17 20  1  0
 20 21  1  0
 20 22  2  0
 17 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 13  3  1  0
 12 11  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  6 29  1  0
  6 30  1  0
  6 31  1  0
  9 32  1  0
  9 33  1  0
  9 34  1  0
 10 35  1  0
 10 36  1  0
 10 37  1  0
 25 49  1  0
 25 50  1  0
 24 47  1  0
 24 48  1  0
 19 41  1  0
 19 42  1  0
 19 43  1  0
 21 44  1  0
 21 45  1  0
 21 46  1  0
 16 38  1  0
 16 39  1  0
 16 40  1  0
M  END


  Mrv0541 04121514322D          

 25 26  0  0  0  0            999 V2000
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3276   -2.2820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6098   -3.0572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3882   -2.2820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1060   -3.0572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2007   -2.1387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  7 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 15 21  1  0  0  0  0
 11 21  1  0  0  0  0
 21 22  2  0  0  0  0
  3 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0212995

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C(OC)C(N(C)C)=C2CCSC(OC)(C(C)=O)C2=C1SSC

> <INCHI_IDENTIFIER>
InChI=1S/C17H25NO4S3/c1-10(19)17(22-6)12-11(8-9-24-17)13(18(2)3)14(20-4)15(21-5)16(12)25-23-7/h8-9H2,1-7H3

> <INCHI_KEY>
PKMMISHPQBNGED-UHFFFAOYSA-N

> <FORMULA>
C17H25NO4S3

> <MOLECULAR_WEIGHT>
403.57

> <EXACT_MASS>
403.094571811

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
41.67798383072963

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[5-(dimethylamino)-1,6,7-trimethoxy-8-(methyldisulfanyl)-3,4-dihydro-1H-2-benzothiopyran-1-yl]ethan-1-one

> <ALOGPS_LOGP>
3.28

> <JCHEM_LOGP>
3.979481885666666

> <ALOGPS_LOGS>
-4.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.003923989717308

> <JCHEM_PKA_STRONGEST_BASIC>
2.5527333432131574

> <JCHEM_POLAR_SURFACE_AREA>
48.0

> <JCHEM_REFRACTIVITY>
108.78599999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.93e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[5-(dimethylamino)-1,6,7-trimethoxy-8-(methyldisulfanyl)-3,4-dihydro-2-benzothiopyran-1-yl]ethanone

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-APR-15         0                                  
HETATM    1  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0       2.667   1.540   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   14  S   UNK     0       6.668  -2.310   0.000  0.00  0.00           S+0
HETATM   15  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       4.345  -4.260   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       4.872  -5.707   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.325  -4.260   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       5.798  -5.707   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       7.841  -3.992   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   23  S   UNK     0       2.667  -4.620   0.000  0.00  0.00           S+0
HETATM   24  S   UNK     0       4.001  -5.390   0.000  0.00  0.00           S+0
HETATM   25  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   22                                                  
CONECT    4    3    5    7                                                  
CONECT    5    4    6                                                       
CONECT    6    5                                                            
CONECT    7    4    8   11                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    7   12   21                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   18   21                                             
CONECT   16   15   17                                                       
CONECT   17   16                                                            
CONECT   18   15   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   15   11   22                                                  
CONECT   22   21    3   23                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   52    0
END

View in JSmol

Synonyms

Value	Source
1-[5-(Dimethylamino)-1,6,7-trimethoxy-8-(methyldisulphanyl)-3,4-dihydro-1H-2-benzothiopyran-1-yl]ethan-1-one	Generator

Chemical Formula

C₁₇H₂₅NO₄S₃

Average Mass

403.5700 Da

Monoisotopic Mass

403.09457 Da

IUPAC Name

1-[5-(dimethylamino)-1,6,7-trimethoxy-8-(methyldisulfanyl)-3,4-dihydro-1H-2-benzothiopyran-1-yl]ethan-1-one

Traditional Name

1-[5-(dimethylamino)-1,6,7-trimethoxy-8-(methyldisulfanyl)-3,4-dihydro-2-benzothiopyran-1-yl]ethanone

CAS Registry Number

Not Available

SMILES

COC1=C(OC)C(N(C)C)=C2CCSC(OC)(C(C)=O)C2=C1SSC

InChI Identifier

InChI=1S/C17H25NO4S3/c1-10(19)17(22-6)12-11(8-9-24-17)13(18(2)3)14(20-4)15(21-5)16(12)25-23-7/h8-9H2,1-7H3

InChI Key

PKMMISHPQBNGED-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Polycarpa aurata	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as isothiochromanes. These are organic heterocyclic compounds containing an isothiochromane moiety.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Isothiochromanes

Sub Class

Not Available

Direct Parent

Isothiochromanes

Alternative Parents

Substituents

Isothiochromane
Methoxyaniline
Benzothiopyran
2-benzothiopyran
Anisole
Phenol ether
Tertiary aliphatic/aromatic amine
Dialkylarylamine
Alkyl aryl ether
Monothioketal
Benzenoid
Monothioacetal
Tertiary amine
Ketone
Organic disulfide
Sulfenyl compound
Ether
Organic oxide
Organonitrogen compound
Organooxygen compound
Organosulfur compound
Organic nitrogen compound
Amine
Carbonyl group
Organic oxygen compound
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	3.28	ALOGPS
logP	3.98	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	17	ChemAxon
pKa (Strongest Basic)	2.55	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	48 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	108.79 m³·mol⁻¹	ChemAxon
Polarizability	41.68 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14759720

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 1-[5-(dimethylamino)-1,6,7-trimethoxy-8-(methyldisulfanyl)-3,4-dihydro-2-benzothiopyran-1-yl]ethanone (NP0212995)

MOL for NP0212995 (1-[5-(dimethylamino)-1,6,7-trimethoxy-8-(methyldisulfanyl)-3,4-dihydro-2-benzothiopyran-1-yl]ethanone)

3D MOL for NP0212995 (1-[5-(dimethylamino)-1,6,7-trimethoxy-8-(methyldisulfanyl)-3,4-dihydro-2-benzothiopyran-1-yl]ethanone)

3D SDF for NP0212995 (1-[5-(dimethylamino)-1,6,7-trimethoxy-8-(methyldisulfanyl)-3,4-dihydro-2-benzothiopyran-1-yl]ethanone)

3D-SDF for NP0212995 (1-[5-(dimethylamino)-1,6,7-trimethoxy-8-(methyldisulfanyl)-3,4-dihydro-2-benzothiopyran-1-yl]ethanone)

PDB for NP0212995 (1-[5-(dimethylamino)-1,6,7-trimethoxy-8-(methyldisulfanyl)-3,4-dihydro-2-benzothiopyran-1-yl]ethanone)

3D PDB for NP0212995 (1-[5-(dimethylamino)-1,6,7-trimethoxy-8-(methyldisulfanyl)-3,4-dihydro-2-benzothiopyran-1-yl]ethanone)

SMILES for NP0212995 (1-[5-(dimethylamino)-1,6,7-trimethoxy-8-(methyldisulfanyl)-3,4-dihydro-2-benzothiopyran-1-yl]ethanone)

INCHI for NP0212995 (1-[5-(dimethylamino)-1,6,7-trimethoxy-8-(methyldisulfanyl)-3,4-dihydro-2-benzothiopyran-1-yl]ethanone)

Structure for NP0212995 (1-[5-(dimethylamino)-1,6,7-trimethoxy-8-(methyldisulfanyl)-3,4-dihydro-2-benzothiopyran-1-yl]ethanone)

3D Structure for NP0212995 (1-[5-(dimethylamino)-1,6,7-trimethoxy-8-(methyldisulfanyl)-3,4-dihydro-2-benzothiopyran-1-yl]ethanone)