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

• ChemBase ID: 115223
• Molecular Formular: C13H11FN2OS2
• Molecular Mass: 294.3676432
• Monoisotopic Mass: 294.0296832
• SMILES: c12c(=O)n(c(nc1CC(S2)C)S)c1ccc(cc1)F
• Canonical SMILES: CC1Cc2c(S1)c(=O)n(c(n2)S)c1ccc(cc1)F
• InChI: InChI=1S/C13H11FN2OS2/c1-7-6-10-11(19-7)12(17)16(13(18)15-10)9-4-2-8(14)3-5-9/h2-5,7H,6H2,1H3,(H,15,18)
• InChIKey: PUTZISWNYZOWKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11986414
• PubChem SID: 162100052
• PubChem CID: 44116699

CALCULATED PROPERTIES

• Acid pKa: 5.95786
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.9795008
• LogD (pH = 7.4): 2.116902
• Log P: 3.0985818
• Molar Refractivity: 78.7382 cm^3
• Polarizability: 29.303308 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.047

Product Information

• Purity: 94+%