N-(4-amino-2-methylphenyl)thiophene-2-carboxamide

• ChemBase ID: 45393
• Molecular Formular: C12H12N2OS
• Molecular Mass: 232.30148
• Monoisotopic Mass: 232.06703401
• SMILES: C(=O)(Nc1c(cc(N)cc1)C)c1sccc1
• Canonical SMILES: Nc1ccc(c(c1)C)NC(=O)c1cccs1
• InChI: InChI=1S/C12H12N2OS/c1-8-7-9(13)4-5-10(8)14-12(15)11-3-2-6-16-11/h2-7H,13H2,1H3,(H,14,15)
• InChIKey: WVQLPQYGRSYBMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01930151
• PubChem SID: 162050156
• PubChem CID: 839354

CALCULATED PROPERTIES

• Acid pKa: 11.741721
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.6494484
• LogD (pH = 7.4): 2.6623216
• Log P: 2.6625075
• Molar Refractivity: 68.223 cm^3
• Polarizability: 24.512768 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