3-benzyl-5-phenyl-2-sulfanyl-3H,4H-thieno[2,3-d]pyrimidin-4-one

• ChemBase ID: 234297
• Molecular Formular: C19H14N2OS2
• Molecular Mass: 350.45726
• Monoisotopic Mass: 350.05475508
• SMILES: n1(c(=O)c2c(nc1S)scc2c1ccccc1)Cc1ccccc1
• Canonical SMILES: Sc1nc2scc(c2c(=O)n1Cc1ccccc1)c1ccccc1
• InChI: InChI=1S/C19H14N2OS2/c22-18-16-15(14-9-5-2-6-10-14)12-24-17(16)20-19(23)21(18)11-13-7-3-1-4-8-13/h1-10,12H,11H2,(H,20,23)
• InChIKey: BRZSFCVWSKWHIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD05270102
• PubChem SID: 164290207
• PubChem CID: 3820937

CALCULATED PROPERTIES

• Acid pKa: 6.509511
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.264953
• LogD (pH = 7.4): 4.5522037
• Log P: 5.3021646
• Molar Refractivity: 101.5694 cm^3
• Polarizability: 39.138897 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.797

Product Information

• Purity: 95%