2-methyl-3H,4H-thieno[2,3-d]pyrimidin-4-one

• ChemBase ID: 307934
• Molecular Formular: C7H6N2OS
• Molecular Mass: 166.20034
• Monoisotopic Mass: 166.02008382
• SMILES: c12c(c(=O)[nH]c(n1)C)ccs2
• Canonical SMILES: Cc1nc2sccc2c(=O)[nH]1
• InChI: InChI=1S/C7H6N2OS/c1-4-8-6(10)5-2-3-11-7(5)9-4/h2-3H,1H3,(H,8,9,10)
• InChIKey: YAGLWUMMXGHFDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-3H,4H-thieno[2,3-d]pyrimidin-4-one
• IUPAC Traditional name: 2-methyl-3H-thieno[2,3-d]pyrimidin-4-one
• Synonyms: 2-methylthieno[2,3-d]pyrimidin-4(3H)-one

Database IDs

• CAS Number: 21582-51-4
• MDL Number: MFCD20502599

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.7174378
• LogD (pH = 7.4): 0.7180248
• Log P: 0.71987844
• Molar Refractivity: 43.6556 cm^3
• Polarizability: 15.569039 Å^3
• Polar Surface Area: 41.46 Å^2