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

• ChemBase ID: 251114
• Molecular Formular: C12H7ClN2OS
• Molecular Mass: 262.71478
• Monoisotopic Mass: 261.99676153
• SMILES: c12c(nc[nH]c2=O)scc1c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)c1csc2c1c(=O)[nH]cn2
• InChI: InChI=1S/C12H7ClN2OS/c13-8-3-1-7(2-4-8)9-5-17-12-10(9)11(16)14-6-15-12/h1-6H,(H,14,15,16)
• InChIKey: VSUODCNBLBXSNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01038374
• PubChem SID: 164307024
• PubChem CID: 731456

CALCULATED PROPERTIES

• Acid pKa: 9.76735
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.9223568
• LogD (pH = 7.4): 2.92081
• Log P: 2.9224498
• Molar Refractivity: 69.1061 cm^3
• Polarizability: 26.47811 Å^3
• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.726

Product Information

• Purity: 95%