3-benzyl-5-(4-fluorophenyl)-2-sulfanyl-3H,4H-thieno[2,3-d]pyrimidin-4-one

• ChemBase ID: 231707
• Molecular Formular: C19H13FN2OS2
• Molecular Mass: 368.4477232
• Monoisotopic Mass: 368.04533327
• SMILES: n1(c(=O)c2c(nc1S)scc2c1ccc(cc1)F)Cc1ccccc1
• Canonical SMILES: Fc1ccc(cc1)c1csc2c1c(=O)n(c(n2)S)Cc1ccccc1
• InChI: InChI=1S/C19H13FN2OS2/c20-14-8-6-13(7-9-14)15-11-25-17-16(15)18(23)22(19(24)21-17)10-12-4-2-1-3-5-12/h1-9,11H,10H2,(H,21,24)
• InChIKey: GIBMOLJCTBTRSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzyl-5-(4-fluorophenyl)-2-sulfanyl-3H,4H-thieno[2,3-d]pyrimidin-4-one
• IUPAC Traditional name: 3-benzyl-5-(4-fluorophenyl)-2-sulfanylthieno[2,3-d]pyrimidin-4-one
• Synonyms: 3-Benzyl-5-(4-fluoro-phenyl)-2-mercapto-3H-thieno[2,3-d]pyrimidin-4-one

Database IDs

• MDL Number: MFCD03988752
• PubChem SID: 164287617
• PubChem CID: 2435368

CALCULATED PROPERTIES

• Acid pKa: 6.3214674
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.3887773
• LogD (pH = 7.4): 4.6016684
• Log P: 5.444866
• Molar Refractivity: 101.7858 cm^3
• Polarizability: 38.773598 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.941

Product Information

• Purity: 95%