3-benzyl-5-(3-chlorophenyl)-6-methyl-2-sulfanyl-3H,4H-thieno[2,3-d]pyrimidin-4-one

• ChemBase ID: 234246
• Molecular Formular: C20H15ClN2OS2
• Molecular Mass: 398.9289
• Monoisotopic Mass: 398.03143279
• SMILES: c12c(nc(n(c1=O)Cc1ccccc1)S)sc(c2c1cc(Cl)ccc1)C
• Canonical SMILES: Clc1cccc(c1)c1c(C)sc2c1c(=O)n(c(n2)S)Cc1ccccc1
• InChI: InChI=1S/C20H15ClN2OS2/c1-12-16(14-8-5-9-15(21)10-14)17-18(26-12)22-20(25)23(19(17)24)11-13-6-3-2-4-7-13/h2-10H,11H2,1H3,(H,22,25)
• InChIKey: LYOVYJIRYYVLAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzyl-5-(3-chlorophenyl)-6-methyl-2-sulfanyl-3H,4H-thieno[2,3-d]pyrimidin-4-one
• IUPAC Traditional name: 3-benzyl-5-(3-chlorophenyl)-6-methyl-2-sulfanylthieno[2,3-d]pyrimidin-4-one
• Synonyms: 3-benzyl-5-(3-chlorophenyl)-2-mercapto-6-methylthieno[2,3-d]pyrimidin-4(3H)-one

Database IDs

• MDL Number: MFCD05266749
• PubChem SID: 164290156
• PubChem CID: 2095782

CALCULATED PROPERTIES

• Acid pKa: 6.375245
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 6.502015
• LogD (pH = 7.4): 5.734133
• Log P: 6.5520697
• Molar Refractivity: 111.4305 cm^3
• Polarizability: 42.748055 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.71

Product Information

• Purity: 95%