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

• ChemBase ID: 234748
• Molecular Formular: C19H13ClN2OS2
• Molecular Mass: 384.90232
• Monoisotopic Mass: 384.01578273
• SMILES: c12c(nc(n(c1=O)Cc1ccccc1)S)scc2c1c(Cl)cccc1
• Canonical SMILES: Clc1ccccc1c1csc2c1c(=O)n(c(n2)S)Cc1ccccc1
• InChI: InChI=1S/C19H13ClN2OS2/c20-15-9-5-4-8-13(15)14-11-25-17-16(14)18(23)22(19(24)21-17)10-12-6-2-1-3-7-12/h1-9,11H,10H2,(H,21,24)
• InChIKey: IPSBQKPPFFKPOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06335839
• PubChem SID: 164290658
• PubChem CID: 2117668

CALCULATED PROPERTIES

• Acid pKa: 6.326514
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.850682
• LogD (pH = 7.4): 5.0653124
• Log P: 5.906209
• Molar Refractivity: 106.3742 cm^3
• Polarizability: 40.999115 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.261

Product Information

• Purity: 95%