3-amino-5-(4-chlorophenyl)thiophene-2-carboxamide

• ChemBase ID: 74716
• Molecular Formular: C11H9ClN2OS
• Molecular Mass: 252.71996
• Monoisotopic Mass: 252.0124116
• SMILES: s1c(c(cc1c1ccc(cc1)Cl)N)C(=O)N
• Canonical SMILES: Clc1ccc(cc1)c1cc(c(s1)C(=O)N)N
• InChI: InChI=1S/C11H9ClN2OS/c12-7-3-1-6(2-4-7)9-5-8(13)10(16-9)11(14)15/h1-5H,13H2,(H2,14,15)
• InChIKey: MQYJPACEBWKWEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-5-(4-chlorophenyl)thiophene-2-carboxamide
• IUPAC Traditional name: 3-amino-5-(4-chlorophenyl)thiophene-2-carboxamide
• Synonyms: 3-Amino-5-(4-chlorophenyl)thiophene-2-carboxamide

Database IDs

• MDL Number: MFCD00179345
• PubChem SID: 162039634
• PubChem CID: 2756390

CALCULATED PROPERTIES

• Acid pKa: 15.332439
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.8058176
• LogD (pH = 7.4): 2.8058176
• Log P: 2.8058176
• Molar Refractivity: 66.4518 cm^3
• Polarizability: 25.769245 Å^3
• Polar Surface Area: 69.11 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true