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

• ChemBase ID: 231663
• Molecular Formular: C15H13FN2OS2
• Molecular Mass: 320.4049232
• Monoisotopic Mass: 320.04533327
• SMILES: c12c(nc(n(c1=O)CCC)S)scc2c1ccc(cc1)F
• Canonical SMILES: CCCn1c(S)nc2c(c1=O)c(cs2)c1ccc(cc1)F
• InChI: InChI=1S/C15H13FN2OS2/c1-2-7-18-14(19)12-11(8-21-13(12)17-15(18)20)9-3-5-10(16)6-4-9/h3-6,8H,2,7H2,1H3,(H,17,20)
• InChIKey: JWRUVWSLTLQTJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03978457
• PubChem SID: 164287573
• PubChem CID: 2431975

CALCULATED PROPERTIES

• Acid pKa: 6.287518
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.539558
• LogD (pH = 7.4): 3.7412262
• Log P: 4.5997233
• Molar Refractivity: 86.4458 cm^3
• Polarizability: 32.87801 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.231

Product Information

• Purity: 95%