3-benzyl-6-phenyl-2-sulfanyl-3H,4H-thieno[3,2-d]pyrimidin-4-one

• ChemBase ID: 231765
• Molecular Formular: C19H14N2OS2
• Molecular Mass: 350.45726
• Monoisotopic Mass: 350.05475508
• SMILES: c12c(=O)n(c(nc1cc(s2)c1ccccc1)S)Cc1ccccc1
• Canonical SMILES: Sc1nc2cc(sc2c(=O)n1Cc1ccccc1)c1ccccc1
• InChI: InChI=1S/C19H14N2OS2/c22-18-17-15(11-16(24-17)14-9-5-2-6-10-14)20-19(23)21(18)12-13-7-3-1-4-8-13/h1-11H,12H2,(H,20,23)
• InChIKey: XVUVTVUDOMMYAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzyl-6-phenyl-2-sulfanyl-3H,4H-thieno[3,2-d]pyrimidin-4-one
• IUPAC Traditional name: 3-benzyl-6-phenyl-2-sulfanylthieno[3,2-d]pyrimidin-4-one
• Synonyms: 3-Benzyl-2-mercapto-6-phenyl-3H-thieno[3,2-d]pyrimidin-4-one

Database IDs

• MDL Number: MFCD03982023
• PubChem SID: 164287675
• PubChem CID: 2366637

CALCULATED PROPERTIES

• Acid pKa: 6.553918
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.231401
• LogD (pH = 7.4): 4.5389147
• Log P: 5.265314
• Molar Refractivity: 101.9777 cm^3
• Polarizability: 39.138046 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 313 - 315°C
• Hydrophobicity(logP): 5.007

Product Information

• Purity: 95%