N-(5-amino-2-methoxyphenyl)thiophene-2-carboxamide

• ChemBase ID: 45390
• Molecular Formular: C12H12N2O2S
• Molecular Mass: 248.30088
• Monoisotopic Mass: 248.06194863
• SMILES: C(=O)(Nc1cc(N)ccc1OC)c1sccc1
• Canonical SMILES: COc1ccc(cc1NC(=O)c1cccs1)N
• InChI: InChI=1S/C12H12N2O2S/c1-16-10-5-4-8(13)7-9(10)14-12(15)11-3-2-6-17-11/h2-7H,13H2,1H3,(H,14,15)
• InChIKey: NEYGVUFMERYELP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-amino-2-methoxyphenyl)thiophene-2-carboxamide
• IUPAC Traditional name: N-(5-amino-2-methoxyphenyl)thiophene-2-carboxamide
• Synonyms: N-(5-Amino-2-methoxyphenyl)-2-thiophenecarboxamide

Database IDs

• MDL Number: MFCD09044531
• PubChem SID: 162050153
• PubChem CID: 16772220

CALCULATED PROPERTIES

• Acid pKa: 11.024727
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.9496571
• LogD (pH = 7.4): 1.9907532
• Log P: 1.9914148
• Molar Refractivity: 69.645 cm^3
• Polarizability: 25.285837 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false