N-(3-amino-4-chlorophenyl)thiophene-2-carboxamide

• ChemBase ID: 45392
• Molecular Formular: C11H9ClN2OS
• Molecular Mass: 252.71996
• Monoisotopic Mass: 252.0124116
• SMILES: C(=O)(c1sccc1)Nc1cc(c(cc1)Cl)N
• Canonical SMILES: O=C(c1cccs1)Nc1ccc(c(c1)N)Cl
• InChI: InChI=1S/C11H9ClN2OS/c12-8-4-3-7(6-9(8)13)14-11(15)10-2-1-5-16-10/h1-6H,13H2,(H,14,15)
• InChIKey: UIWOMEZMDXQQFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-amino-4-chlorophenyl)thiophene-2-carboxamide
• IUPAC Traditional name: N-(3-amino-4-chlorophenyl)thiophene-2-carboxamide
• Synonyms: N-(3-Amino-4-chlorophenyl)-2-thiophenecarboxamide

Database IDs

• MDL Number: MFCD09044764
• PubChem SID: 162050155
• PubChem CID: 16772447

CALCULATED PROPERTIES

• Acid pKa: 11.495223
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.7528784
• LogD (pH = 7.4): 2.7530944
• Log P: 2.7531307
• Molar Refractivity: 67.9866 cm^3
• Polarizability: 24.654427 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false