3-benzyl-6-(4-methylphenyl)-2-sulfanyl-3H,4H-thieno[3,2-d]pyrimidin-4-one

• ChemBase ID: 230215
• Molecular Formular: C20H16N2OS2
• Molecular Mass: 364.48384
• Monoisotopic Mass: 364.07040514
• SMILES: c12c(=O)n(c(nc1cc(s2)c1ccc(cc1)C)S)Cc1ccccc1
• Canonical SMILES: Cc1ccc(cc1)c1cc2c(s1)c(=O)n(c(n2)S)Cc1ccccc1
• InChI: InChI=1S/C20H16N2OS2/c1-13-7-9-15(10-8-13)17-11-16-18(25-17)19(23)22(20(24)21-16)12-14-5-3-2-4-6-14/h2-11H,12H2,1H3,(H,21,24)
• InChIKey: OFLMHAZXXUAFGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03478341
• PubChem SID: 164286125
• PubChem CID: 3856284

CALCULATED PROPERTIES

• Acid pKa: 6.527698
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.7427754
• LogD (pH = 7.4): 5.038248
• Log P: 5.778735
• Molar Refractivity: 107.0189 cm^3
• Polarizability: 40.90252 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.506

Product Information

• Purity: 95%