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

• ChemBase ID: 230408
• Molecular Formular: C18H12N2OS2
• Molecular Mass: 336.43068
• Monoisotopic Mass: 336.03910501
• SMILES: c12c(nc(n(c1=O)c1ccccc1)S)sc(c2)c1ccccc1
• Canonical SMILES: Sc1nc2sc(cc2c(=O)n1c1ccccc1)c1ccccc1
• InChI: InChI=1S/C18H12N2OS2/c21-17-14-11-15(12-7-3-1-4-8-12)23-16(14)19-18(22)20(17)13-9-5-2-6-10-13/h1-11H,(H,19,22)
• InChIKey: ZXUNSJWVCFTBMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,6-diphenyl-2-sulfanyl-3H,4H-thieno[2,3-d]pyrimidin-4-one
• IUPAC Traditional name: 3,6-diphenyl-2-sulfanylthieno[2,3-d]pyrimidin-4-one
• Synonyms: 2-Mercapto-3,6-diphenyl-3H-thieno[2,3-d]pyrimidin-4-one

Database IDs

• MDL Number: MFCD01409612
• PubChem SID: 164286318
• PubChem CID: 736629

CALCULATED PROPERTIES

• Acid pKa: 6.010999
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.1258225
• LogD (pH = 7.4): 4.26746
• Log P: 5.2323556
• Molar Refractivity: 96.5185 cm^3
• Polarizability: 37.491673 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.64

Product Information

• Purity: 95%