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

• ChemBase ID: 113556
• Molecular Formular: C12H9FN2OS2
• Molecular Mass: 280.3410632
• Monoisotopic Mass: 280.01403314
• SMILES: n1(c(=O)c2c(nc1S)CCS2)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)n1c(S)nc2c(c1=O)SCC2
• InChI: InChI=1S/C12H9FN2OS2/c13-7-1-3-8(4-2-7)15-11(16)10-9(5-6-18-10)14-12(15)17/h1-4H,5-6H2,(H,14,17)
• InChIKey: UEOOHXWUERCDPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03030420
• PubChem SID: 162097942
• PubChem CID: 2049308

CALCULATED PROPERTIES

• Acid pKa: 5.9140644
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.656082
• LogD (pH = 7.4): 1.7914053
• Log P: 2.7857847
• Molar Refractivity: 74.2702 cm^3
• Polarizability: 27.470108 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.413

Product Information

• Purity: 95+%