NP-MRD: Showing NP-Card for 5-methyl-3,6-dioxo-4-sulfanylidene-11-oxa-2,5-diazatricyclo[7.5.0.0²,⁷]tetradeca-7,9,12-trien-14-yl 3-(5-formyl-2-methoxyphenoxy)-4-methoxybenzoate (NP0315163)

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Record Information

Version

2.0

Created at

2022-09-11 13:39:31 UTC

Updated at

2022-09-11 13:39:32 UTC

NP-MRD ID

NP0315163

Secondary Accession Numbers

None

Natural Product Identification

Common Name

5-methyl-3,6-dioxo-4-sulfanylidene-11-oxa-2,5-diazatricyclo[7.5.0.0²,⁷]tetradeca-7,9,12-trien-14-yl 3-(5-formyl-2-methoxyphenoxy)-4-methoxybenzoate

Description

5-Methyl-3,6-dioxo-4-sulfanylidene-11-oxa-2,5-diazatricyclo[7.5.0.0²,⁷]Tetradeca-7,9,12-trien-14-yl 3-(5-formyl-2-methoxyphenoxy)-4-methoxybenzoate belongs to the class of organic compounds known as diphenylethers. These are aromatic compounds containing two benzene rings linked to each other through an ether group. 5-Methyl-3,6-dioxo-4-sulfanylidene-11-oxa-2,5-diazatricyclo[7.5.0.0²,⁷]Tetradeca-7,9,12-trien-14-yl 3-(5-formyl-2-methoxyphenoxy)-4-methoxybenzoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004161502022D          

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M  END

     RDKit          3D

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M  END


  Mrv1533004161502022D          

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 18 19  1  0  0  0  0
 14 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 23 32  1  0  0  0  0
 28 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 30 39  1  0  0  0  0
 39 40  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0315163

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC=C(C=O)C=C1OC1=CC(=CC=C1OC)C(=O)OC1C=COC=C2C=C3N(C12)C(=O)C(=S)N(C)C3=O

> <INCHI_IDENTIFIER>
InChI=1S/C28H22N2O9S/c1-29-25(32)18-11-17-14-37-9-8-21(24(17)30(18)26(33)27(29)40)39-28(34)16-5-7-20(36-3)23(12-16)38-22-10-15(13-31)4-6-19(22)35-2/h4-14,21,24H,1-3H3

> <INCHI_KEY>
MGHHPGUZWMPXCS-UHFFFAOYSA-N

> <FORMULA>
C28H22N2O9S

> <MOLECULAR_WEIGHT>
562.55

> <EXACT_MASS>
562.10460147

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
53.99665136461961

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-methyl-3,6-dioxo-4-sulfanylidene-11-oxa-2,5-diazatricyclo[7.5.0.0²,⁷]tetradeca-7,9,12-trien-14-yl 3-(5-formyl-2-methoxyphenoxy)-4-methoxybenzoate

> <ALOGPS_LOGP>
3.54

> <JCHEM_LOGP>
2.379874625333333

> <ALOGPS_LOGS>
-5.78

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1383115560615438

> <JCHEM_POLAR_SURFACE_AREA>
120.91

> <JCHEM_REFRACTIVITY>
147.6116

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.33e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-methyl-3,6-dioxo-4-sulfanylidene-11-oxa-2,5-diazatricyclo[7.5.0.0²,⁷]tetradeca-7,9,12-trien-14-yl 3-(5-formyl-2-methoxyphenoxy)-4-methoxybenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  C   UNK     0       0.165  -4.765   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       0.932  -6.100   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       0.159  -7.432   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.381  -7.429   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.154  -8.761   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.387 -10.096   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.159 -11.428   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -3.699 -11.425   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       0.153 -10.100   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.926  -8.768   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       2.466  -8.771   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       3.239  -7.439   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.472  -6.103   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.245  -4.771   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.785  -4.775   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.552  -6.110   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.779  -7.442   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       5.546  -8.777   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       4.773 -10.109   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.477  -3.436   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       0.937  -3.433   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       3.250  -2.104   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       2.483  -0.769   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.947  -0.881   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.098   0.250   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       0.135   1.773   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       1.470   2.540   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.902   1.974   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.164   2.858   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.394   1.932   0.000  0.00  0.00           C+0
HETATM   31  N   UNK     0       4.893   0.476   0.000  0.00  0.00           N+0
HETATM   32  C   UNK     0       3.353   0.502   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       5.904  -0.686   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       5.403  -2.143   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       7.415  -0.392   0.000  0.00  0.00           C+0
HETATM   36  S   UNK     0       8.426  -1.554   0.000  0.00  0.00           S+0
HETATM   37  N   UNK     0       7.916   1.064   0.000  0.00  0.00           N+0
HETATM   38  C   UNK     0       9.428   1.359   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       6.905   2.226   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       7.406   3.683   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   10                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    9                                                  
CONECT    7    6    8                                                       
CONECT    8    7                                                            
CONECT    9    6   10                                                       
CONECT   10    9    3   11                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   17                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   20                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   12   18                                                  
CONECT   18   17   19                                                       
CONECT   19   18                                                            
CONECT   20   14   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24   32                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   32                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   39                                                  
CONECT   31   30   32   33                                                  
CONECT   32   31   23   28                                                  
CONECT   33   31   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   30   40                                                  
CONECT   40   39                                                            
MASTER        0    0    0    0    0    0    0    0   40    0   88    0
END

View in JSmol

Synonyms

Value	Source
5-Methyl-3,6-dioxo-4-sulfanylidene-11-oxa-2,5-diazatricyclo[7.5.0.0,]tetradeca-7,9,12-trien-14-yl 3-(5-formyl-2-methoxyphenoxy)-4-methoxybenzoic acid	Generator
5-Methyl-3,6-dioxo-4-sulphanylidene-11-oxa-2,5-diazatricyclo[7.5.0.0,]tetradeca-7,9,12-trien-14-yl 3-(5-formyl-2-methoxyphenoxy)-4-methoxybenzoate	Generator
5-Methyl-3,6-dioxo-4-sulphanylidene-11-oxa-2,5-diazatricyclo[7.5.0.0,]tetradeca-7,9,12-trien-14-yl 3-(5-formyl-2-methoxyphenoxy)-4-methoxybenzoic acid	Generator
5-Methyl-3,6-dioxo-4-sulfanylidene-11-oxa-2,5-diazatricyclo[7.5.0.0²,⁷]tetradeca-7,9,12-trien-14-yl 3-(5-formyl-2-methoxyphenoxy)-4-methoxybenzoic acid	Generator
5-Methyl-3,6-dioxo-4-sulphanylidene-11-oxa-2,5-diazatricyclo[7.5.0.0²,⁷]tetradeca-7,9,12-trien-14-yl 3-(5-formyl-2-methoxyphenoxy)-4-methoxybenzoate	Generator
5-Methyl-3,6-dioxo-4-sulphanylidene-11-oxa-2,5-diazatricyclo[7.5.0.0²,⁷]tetradeca-7,9,12-trien-14-yl 3-(5-formyl-2-methoxyphenoxy)-4-methoxybenzoic acid	Generator

Chemical Formula

C₂₈H₂₂N₂O₉S

Average Mass

562.5500 Da

Monoisotopic Mass

562.10460 Da

IUPAC Name

5-methyl-3,6-dioxo-4-sulfanylidene-11-oxa-2,5-diazatricyclo[7.5.0.0²,⁷]tetradeca-7,9,12-trien-14-yl 3-(5-formyl-2-methoxyphenoxy)-4-methoxybenzoate

Traditional Name

5-methyl-3,6-dioxo-4-sulfanylidene-11-oxa-2,5-diazatricyclo[7.5.0.0²,⁷]tetradeca-7,9,12-trien-14-yl 3-(5-formyl-2-methoxyphenoxy)-4-methoxybenzoate

CAS Registry Number

Not Available

SMILES

COC1=CC=C(C=O)C=C1OC1=CC(=CC=C1OC)C(=O)OC1C=COC=C2C=C3N(C12)C(=O)C(=S)N(C)C3=O

InChI Identifier

InChI=1S/C28H22N2O9S/c1-29-25(32)18-11-17-14-37-9-8-21(24(17)30(18)26(33)27(29)40)39-28(34)16-5-7-20(36-3)23(12-16)38-22-10-15(13-31)4-6-19(22)35-2/h4-14,21,24H,1-3H3

InChI Key

MGHHPGUZWMPXCS-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diphenylethers. These are aromatic compounds containing two benzene rings linked to each other through an ether group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Diphenylethers

Direct Parent

Diphenylethers

Alternative Parents

Substituents

Diphenylether
P-methoxybenzoic acid or derivatives
Diaryl ether
Alpha-amino acid or derivatives
Benzoate ester
Benzoic acid or derivatives
Dioxopiperazine
Phenol ether
Phenoxy compound
2,5-dioxopiperazine
Benzoyl
Methoxybenzene
Anisole
Benzaldehyde
Aryl-aldehyde
N-methylpiperazine
N-alkylpiperazine
Alkyl aryl ether
1,4-diazinane
Piperazine
Pyrroline
Tertiary carboxylic acid amide
Carboxamide group
Carboxylic acid ester
Lactam
Carboxylic acid derivative
Organoheterocyclic compound
Azacycle
Oxacycle
Ether
Organooxygen compound
Organosulfur compound
Thiocarbonyl group
Organic nitrogen compound
Aldehyde
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organonitrogen compound
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	3.54	ALOGPS
logP	2.38	ChemAxon
logS	-5.8	ALOGPS
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	120.91 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	147.61 m³·mol⁻¹	ChemAxon
Polarizability	54 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	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

10303169

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 5-methyl-3,6-dioxo-4-sulfanylidene-11-oxa-2,5-diazatricyclo[7.5.0.0²,⁷]tetradeca-7,9,12-trien-14-yl 3-(5-formyl-2-methoxyphenoxy)-4-methoxybenzoate (NP0315163)

MOL for NP0315163 (5-methyl-3,6-dioxo-4-sulfanylidene-11-oxa-2,5-diazatricyclo[7.5.0.0²,⁷]tetradeca-7,9,12-trien-14-yl 3-(5-formyl-2-methoxyphenoxy)-4-methoxybenzoate)

3D MOL for NP0315163 (5-methyl-3,6-dioxo-4-sulfanylidene-11-oxa-2,5-diazatricyclo[7.5.0.0²,⁷]tetradeca-7,9,12-trien-14-yl 3-(5-formyl-2-methoxyphenoxy)-4-methoxybenzoate)

3D SDF for NP0315163 (5-methyl-3,6-dioxo-4-sulfanylidene-11-oxa-2,5-diazatricyclo[7.5.0.0²,⁷]tetradeca-7,9,12-trien-14-yl 3-(5-formyl-2-methoxyphenoxy)-4-methoxybenzoate)

3D-SDF for NP0315163 (5-methyl-3,6-dioxo-4-sulfanylidene-11-oxa-2,5-diazatricyclo[7.5.0.0²,⁷]tetradeca-7,9,12-trien-14-yl 3-(5-formyl-2-methoxyphenoxy)-4-methoxybenzoate)

PDB for NP0315163 (5-methyl-3,6-dioxo-4-sulfanylidene-11-oxa-2,5-diazatricyclo[7.5.0.0²,⁷]tetradeca-7,9,12-trien-14-yl 3-(5-formyl-2-methoxyphenoxy)-4-methoxybenzoate)

3D PDB for NP0315163 (5-methyl-3,6-dioxo-4-sulfanylidene-11-oxa-2,5-diazatricyclo[7.5.0.0²,⁷]tetradeca-7,9,12-trien-14-yl 3-(5-formyl-2-methoxyphenoxy)-4-methoxybenzoate)

SMILES for NP0315163 (5-methyl-3,6-dioxo-4-sulfanylidene-11-oxa-2,5-diazatricyclo[7.5.0.0²,⁷]tetradeca-7,9,12-trien-14-yl 3-(5-formyl-2-methoxyphenoxy)-4-methoxybenzoate)

INCHI for NP0315163 (5-methyl-3,6-dioxo-4-sulfanylidene-11-oxa-2,5-diazatricyclo[7.5.0.0²,⁷]tetradeca-7,9,12-trien-14-yl 3-(5-formyl-2-methoxyphenoxy)-4-methoxybenzoate)

Structure for NP0315163 (5-methyl-3,6-dioxo-4-sulfanylidene-11-oxa-2,5-diazatricyclo[7.5.0.0²,⁷]tetradeca-7,9,12-trien-14-yl 3-(5-formyl-2-methoxyphenoxy)-4-methoxybenzoate)

3D Structure for NP0315163 (5-methyl-3,6-dioxo-4-sulfanylidene-11-oxa-2,5-diazatricyclo[7.5.0.0²,⁷]tetradeca-7,9,12-trien-14-yl 3-(5-formyl-2-methoxyphenoxy)-4-methoxybenzoate)