3-(4,5-dichloro-1H-imidazol-1-yl)-1-(3-methyl-1-benzothiophen-2-yl)propan-1-one

• ChemBase ID: 83217
• Molecular Formular: C15H12Cl2N2OS
• Molecular Mass: 339.23958
• Monoisotopic Mass: 338.00473937
• SMILES: s1c(c(c2c1cccc2)C)C(=O)CCn1c(c(Cl)nc1)Cl
• Canonical SMILES: Clc1ncn(c1Cl)CCC(=O)c1sc2c(c1C)cccc2
• InChI: InChI=1S/C15H12Cl2N2OS/c1-9-10-4-2-3-5-12(10)21-13(9)11(20)6-7-19-8-18-14(16)15(19)17/h2-5,8H,6-7H2,1H3
• InChIKey: OCMWFBOKBRMBHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4,5-dichloro-1H-imidazol-1-yl)-1-(3-methyl-1-benzothiophen-2-yl)propan-1-one
• IUPAC Traditional name: 3-(4,5-dichloroimidazol-1-yl)-1-(3-methyl-1-benzothiophen-2-yl)propan-1-one
• Synonyms: 3-(4,5-dichloro-1H-imidazol-1-yl)-1-(3-methylbenzo[b]thiophen-2-yl)propan-1-one

Database IDs

• MDL Number: MFCD00104393
• PubChem SID: 162070336
• PubChem CID: 2779880

CALCULATED PROPERTIES

• Acid pKa: 14.3965025
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.211223
• LogD (pH = 7.4): 4.212829
• Log P: 4.2128496
• Molar Refractivity: 87.348 cm^3
• Polarizability: 34.143806 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true