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

• ChemBase ID: 310269
• Molecular Formular: C7H7ClN2OS
• Molecular Mass: 202.66128
• Monoisotopic Mass: 201.99676153
• SMILES: c12c(c(=O)[nH]c(n1)C)ccs2.Cl
• Canonical SMILES: Cc1nc2sccc2c(=O)[nH]1.Cl
• InChI: InChI=1S/C7H6N2OS.ClH/c1-4-8-6(10)5-2-3-11-7(5)9-4;/h2-3H,1H3,(H,8,9,10);1H
• InChIKey: PHBSVQPNKOKQNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

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