N-(3-acetylphenyl)-2-aminothiophene-3-carboxamide

• ChemBase ID: 26754
• Molecular Formular: C13H12N2O2S
• Molecular Mass: 260.31158
• Monoisotopic Mass: 260.06194863
• SMILES: c1(C(=O)Nc2cc(C(=O)C)ccc2)c(scc1)N
• Canonical SMILES: O=C(c1ccsc1N)Nc1cccc(c1)C(=O)C
• InChI: InChI=1S/C13H12N2O2S/c1-8(16)9-3-2-4-10(7-9)15-13(17)11-5-6-18-12(11)14/h2-7H,14H2,1H3,(H,15,17)
• InChIKey: OMGXTACZQJELSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-acetylphenyl)-2-aminothiophene-3-carboxamide
• IUPAC Traditional name: N-(3-acetylphenyl)-2-aminothiophene-3-carboxamide
• Synonyms: N-(3-Acetylphenyl)-2-aminothiophene-3-carboxamide

Database IDs

• MDL Number: MFCD03946007
• PubChem SID: 160990061
• PubChem CID: 3313619

CALCULATED PROPERTIES

• Acid pKa: 10.697204
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.390282
• LogD (pH = 7.4): 2.390082
• Log P: 2.39029
• Molar Refractivity: 72.9604 cm^3
• Polarizability: 26.491343 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false