N-[4-(4,5-dichloro-1H-imidazol-1-yl)phenyl]thiophene-2-carboxamide

• ChemBase ID: 82989
• Molecular Formular: C14H9Cl2N3OS
• Molecular Mass: 338.21176
• Monoisotopic Mass: 336.98433828
• SMILES: n1(c2ccc(cc2)NC(=O)c2cccs2)c(c(Cl)nc1)Cl
• Canonical SMILES: O=C(c1cccs1)Nc1ccc(cc1)n1cnc(c1Cl)Cl
• InChI: InChI=1S/C14H9Cl2N3OS/c15-12-13(16)19(8-17-12)10-5-3-9(4-6-10)18-14(20)11-2-1-7-21-11/h1-8H,(H,18,20)
• InChIKey: HTYSIVXUYGCOBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(4,5-dichloro-1H-imidazol-1-yl)phenyl]thiophene-2-carboxamide
• IUPAC Traditional name: N-[4-(4,5-dichloroimidazol-1-yl)phenyl]thiophene-2-carboxamide
• Synonyms: N-[4-(4,5-dichloro-1H-imidazol-1-yl)phenyl]thiophene-2-carboxamide

Database IDs

• MDL Number: MFCD02180383
• PubChem SID: 162070108
• PubChem CID: 2779418

CALCULATED PROPERTIES

• Acid pKa: 11.33006
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.1600962
• LogD (pH = 7.4): 3.16084
• Log P: 3.1609
• Molar Refractivity: 97.1018 cm^3
• Polarizability: 32.623177 Å^3
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true