5-(furan-2-yl)-3-phenyl-2-sulfanyl-3H,4H-thieno[2,3-d]pyrimidin-4-one

• ChemBase ID: 230410
• Molecular Formular: C16H10N2O2S2
• Molecular Mass: 326.3928
• Monoisotopic Mass: 326.01836957
• SMILES: c12c(nc(n(c1=O)c1ccccc1)S)scc2c1occc1
• Canonical SMILES: Sc1nc2scc(c2c(=O)n1c1ccccc1)c1ccco1
• InChI: InChI=1S/C16H10N2O2S2/c19-15-13-11(12-7-4-8-20-12)9-22-14(13)17-16(21)18(15)10-5-2-1-3-6-10/h1-9H,(H,17,21)
• InChIKey: YWFGYJDCCFPAJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03970377
• PubChem SID: 164286320
• PubChem CID: 703991

CALCULATED PROPERTIES

• Acid pKa: 5.8112392
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.138887
• LogD (pH = 7.4): 3.2750487
• Log P: 4.2958965
• Molar Refractivity: 89.1253 cm^3
• Polarizability: 34.35336 Å^3
• Polar Surface Area: 45.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 242 - 244°C
• Hydrophobicity(logP): 3.816

Product Information

• Purity: 95%