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Showing NP-Card for 5,7-Dihydro-2-methylthieno[3,4-d]pyrimidine (NP0337884)

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Record Information
Version2.0
Created at2024-09-11 12:52:41 UTC
Updated at2024-09-11 12:52:41 UTC
NP-MRD IDNP0337884
Secondary Accession NumbersNone
Natural Product Identification
Common Name5,7-Dihydro-2-methylthieno[3,4-d]pyrimidine
Description5,7-Dihydro-2-methylthieno[3,4-d]pyrimidine, also known as 2-methyl-5,7-dihydrothieno(3,4-D)pyrimidine or fema 3338, belongs to the class of organic compounds known as thienopyrimidines. These are heterocyclic compounds containing a thiophene ring fused to a pyrimidine ring. Thiophene is 5-membered ring consisting of four carbon atoms and one sulfur atom. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions. 5,7-Dihydro-2-methylthieno[3,4-d]pyrimidine is a moderately basic compound (based on its pKa). Cystine-derived Maillard produced 5,7-Dihydro-2-methylthienopyrimidine is a flavouring ingredient. 5,7-Dihydro-2-methylthieno[3,4-d]pyrimidine is a chip, corn, and popcorn tasting compound. Outside of the human body,. Sweetness enhancer at low concentration (10 ppm), at higher concentration enhances root vegetable flavour in chicken broth base. Enhances root vegetable flavour in chicken broth base. Sweetness enhancer at low conc. Cystine-derived Maillard production Flavouring ingredient.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0337884 (5,7-Dihydro-2-methylthieno[3,4-d]pyrimidine)


  Mrv1652307201900082D          

 10 11  0  0  0  0            999 V2000
    2.7845    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.6979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284    1.5229    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.9354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  2  0  0  0  0
  2 10  1  0  0  0  0
M  END
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3D MOL for NP0337884 (5,7-Dihydro-2-methylthieno[3,4-d]pyrimidine)

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3D SDF for NP0337884 (5,7-Dihydro-2-methylthieno[3,4-d]pyrimidine)

  Mrv1652307201900082D          

 10 11  0  0  0  0            999 V2000
    2.7845    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.6979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284    1.5229    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.9354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  2  0  0  0  0
  2 10  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0337884

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1=NC2=C(CSC2)C=N1

> <INCHI_IDENTIFIER>
InChI=1S/C7H8N2S/c1-5-8-2-6-3-10-4-7(6)9-5/h2H,3-4H2,1H3

> <INCHI_KEY>
XSUYIZJJKIKWFN-UHFFFAOYSA-N

> <FORMULA>
C7H8N2S

> <MOLECULAR_WEIGHT>
152.22

> <EXACT_MASS>
152.04081944

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
16.05269261304849

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methyl-5H,7H-thieno[3,4-d]pyrimidine

> <ALOGPS_LOGP>
0.95

> <JCHEM_LOGP>
0.9500337890000004

> <ALOGPS_LOGS>
-1.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
2.016562683819386

> <JCHEM_POLAR_SURFACE_AREA>
25.78

> <JCHEM_REFRACTIVITY>
43.022200000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.17e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methyl-5H,7H-thieno[3,4-d]pyrimidine

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0337884 (5,7-Dihydro-2-methylthieno[3,4-d]pyrimidine)
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PDB for NP0337884 (5,7-Dihydro-2-methylthieno[3,4-d]pyrimidine)
HEADER    PROTEIN                                 20-JUL-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUL-19         0                                  
HETATM    1  C   UNK     0       5.198   1.303   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.864   2.073   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       2.530   1.303   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       1.197   2.073   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.197   3.613   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.268   4.089   0.000  0.00  0.00           C+0
HETATM    7  S   UNK     0      -1.173   2.843   0.000  0.00  0.00           S+0
HETATM    8  C   UNK     0      -0.268   1.597   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.530   4.383   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       3.864   3.613   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3   10                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    8                                                  
CONECT    5    4    6    9                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    4                                                       
CONECT    9    5   10                                                       
CONECT   10    9    2                                                       
MASTER        0    0    0    0    0    0    0    0   10    0   22    0
END

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3D PDB for NP0337884 (5,7-Dihydro-2-methylthieno[3,4-d]pyrimidine)
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SMILES for NP0337884 (5,7-Dihydro-2-methylthieno[3,4-d]pyrimidine)
CC1=NC2=C(CSC2)C=N1
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INCHI for NP0337884 (5,7-Dihydro-2-methylthieno[3,4-d]pyrimidine)
InChI=1S/C7H8N2S/c1-5-8-2-6-3-10-4-7(6)9-5/h2H,3-4H2,1H3
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Synonyms
ValueSource
2-Methyl-5,7-dihydrothieno(3,4-D)pyrimidineHMDB
2-Methyl-5,7-dihydrothieno[3,4-D]pyrimidineHMDB
5,7-Dihydro-2-methyl-thieno(3,4-D)pyrimidineHMDB
5,7-Dihydro-2-methylthieno(3,4-D)pyrimidineHMDB
FEMA 3338HMDB
Chemical FormulaC7H8N2S
Average Mass152.2200 Da
Monoisotopic Mass152.04082 Da
IUPAC Name2-methyl-5H,7H-thieno[3,4-d]pyrimidine
Traditional Name2-methyl-5H,7H-thieno[3,4-d]pyrimidine
CAS Registry NumberNot Available
SMILES
CC1=NC2=C(CSC2)C=N1
InChI Identifier
InChI=1S/C7H8N2S/c1-5-8-2-6-3-10-4-7(6)9-5/h2H,3-4H2,1H3
InChI KeyXSUYIZJJKIKWFN-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as thienopyrimidines. These are heterocyclic compounds containing a thiophene ring fused to a pyrimidine ring. Thiophene is 5-membered ring consisting of four carbon atoms and one sulfur atom. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions.
KingdomOrganic compounds  
Super ClassOrganoheterocyclic compounds  
ClassThienopyrimidines  
Sub ClassNot Available
Direct ParentThienopyrimidines  
Alternative Parents
Substituents
  • Thienopyrimidine
    • 

  • Pyrimidine
    • 

  • Heteroaromatic compound
    • 

  • Azacycle
    • 

  • Dialkylthioether
    • 

  • Thioether
    • 

  • Organic nitrogen compound
    • 

  • Organopnictogen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organonitrogen compound
    • 

  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP0.95ALOGPS
logP0.95ChemAxon
logS-1.3ALOGPS
pKa (Strongest Basic)2.02ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area25.78 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity43.02 m³·mol⁻¹ChemAxon
Polarizability16.05 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0041565  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB021555  
KNApSAcK IDNot Available
Chemspider ID55809  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound61951  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available