6-methyl-3-phenyl-2-sulfanyl-3H,4H,6H,7H-thieno[3,2-d]pyrimidin-4-one

• ChemBase ID: 115222
• Molecular Formular: C13H12N2OS2
• Molecular Mass: 276.37718
• Monoisotopic Mass: 276.03910501
• SMILES: c12c(=O)n(c(nc1CC(S2)C)S)c1ccccc1
• Canonical SMILES: CC1Cc2c(S1)c(=O)n(c(n2)S)c1ccccc1
• InChI: InChI=1S/C13H12N2OS2/c1-8-7-10-11(18-8)12(16)15(13(17)14-10)9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,14,17)
• InChIKey: BNUDHRQAKPSYPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-3-phenyl-2-sulfanyl-3H,4H,6H,7H-thieno[3,2-d]pyrimidin-4-one
• IUPAC Traditional name: 6-methyl-3-phenyl-2-sulfanyl-6H,7H-thieno[3,2-d]pyrimidin-4-one
• Synonyms: 2-mercapto-6-methyl-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-4(3H)-one

Database IDs

• MDL Number: MFCD11986413
• PubChem SID: 162099997
• PubChem CID: 44116698

CALCULATED PROPERTIES

• Acid pKa: 6.204434
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8837323
• LogD (pH = 7.4): 2.0615945
• Log P: 2.95588
• Molar Refractivity: 78.5218 cm^3
• Polarizability: 29.618027 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.894

Product Information

• Purity: 95+%