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

• ChemBase ID: 251139
• Molecular Formular: C12H7ClN2OS
• Molecular Mass: 262.71478
• Monoisotopic Mass: 261.99676153
• SMILES: c12sc(cc1nc[nH]c2=O)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)c1cc2c(s1)c(=O)[nH]cn2
• InChI: InChI=1S/C12H7ClN2OS/c13-8-3-1-7(2-4-8)10-5-9-11(17-10)12(16)15-6-14-9/h1-6H,(H,14,15,16)
• InChIKey: GMVVGUVTWOTQNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(4-chlorophenyl)-3H,4H-thieno[3,2-d]pyrimidin-4-one
• IUPAC Traditional name: 6-(4-chlorophenyl)-3H-thieno[3,2-d]pyrimidin-4-one
• Synonyms: 6-(4-chlorophenyl)-3H,4H-thieno[3,2-d]pyrimidin-4-one

Database IDs

• PubChem SID: 164307049
• PubChem CID: 1239631

CALCULATED PROPERTIES

• Acid pKa: 9.552447
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8855386
• LogD (pH = 7.4): 2.8829064
• Log P: 2.8855994
• Molar Refractivity: 69.5144 cm^3
• Polarizability: 26.478155 Å^3
• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.936

Product Information

• Purity: 95%