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

• ChemBase ID: 26721
• Molecular Formular: C11H9ClN2OS
• Molecular Mass: 252.71996
• Monoisotopic Mass: 252.0124116
• SMILES: c1(C(=O)Nc2ccc(Cl)cc2)c(scc1)N
• Canonical SMILES: Clc1ccc(cc1)NC(=O)c1ccsc1N
• InChI: InChI=1S/C11H9ClN2OS/c12-7-1-3-8(4-2-7)14-11(15)9-5-6-16-10(9)13/h1-6H,13H2,(H,14,15)
• InChIKey: WQKHKRDUYCRHIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03945480
• PubChem SID: 160990028
• PubChem CID: 3274168

CALCULATED PROPERTIES

• Acid pKa: 11.464716
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.4366856
• LogD (pH = 7.4): 3.4366517
• Log P: 3.4366872
• Molar Refractivity: 67.3624 cm^3
• Polarizability: 24.640545 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