5-(4-fluorophenyl)-6-methyl-3-phenyl-2-sulfanyl-3H,4H-thieno[2,3-d]pyrimidin-4-one

• ChemBase ID: 231570
• Molecular Formular: C19H13FN2OS2
• Molecular Mass: 368.4477232
• Monoisotopic Mass: 368.04533327
• SMILES: c12c(nc(n(c1=O)c1ccccc1)S)sc(c2c1ccc(cc1)F)C
• Canonical SMILES: Fc1ccc(cc1)c1c(C)sc2c1c(=O)n(c(n2)S)c1ccccc1
• InChI: InChI=1S/C19H13FN2OS2/c1-11-15(12-7-9-13(20)10-8-12)16-17(25-11)21-19(24)22(18(16)23)14-5-3-2-4-6-14/h2-10H,1H3,(H,21,24)
• InChIKey: XAMBDMKNIKNULO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-fluorophenyl)-6-methyl-3-phenyl-2-sulfanyl-3H,4H-thieno[2,3-d]pyrimidin-4-one
• IUPAC Traditional name: 5-(4-fluorophenyl)-6-methyl-3-phenyl-2-sulfanylthieno[2,3-d]pyrimidin-4-one
• Synonyms: 5-(4-Fluoro-phenyl)-2-mercapto-6-methyl-3-phenyl-3H-thieno[2,3-d]pyrimidin-4-one

Database IDs

• MDL Number: MFCD03976162
• PubChem SID: 164287480
• PubChem CID: 1278649

CALCULATED PROPERTIES

• Acid pKa: 5.893159
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.8894377
• LogD (pH = 7.4): 5.0241456
• Log P: 6.0242124
• Molar Refractivity: 102.0071 cm^3
• Polarizability: 38.87998 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.773

Product Information

• Purity: 95%