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

• ChemBase ID: 24177
• Molecular Formular: C12H12N2O2S
• Molecular Mass: 248.30088
• Monoisotopic Mass: 248.06194863
• SMILES: c1(c(cc(cc1)N)OC)NC(=O)c1cccs1
• Canonical SMILES: COc1cc(N)ccc1NC(=O)c1cccs1
• InChI: InChI=1S/C12H12N2O2S/c1-16-10-7-8(13)4-5-9(10)14-12(15)11-3-2-6-17-11/h2-7H,13H2,1H3,(H,14,15)
• InChIKey: VHUBZFLMNOXBJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-amino-2-methoxyphenyl)thiophene-2-carboxamide
• IUPAC Traditional name: N-(4-amino-2-methoxyphenyl)thiophene-2-carboxamide
• Synonyms: Thiophene-2-carboxylic acid (4-amino-2-methoxy-phenyl)-amide

Database IDs

• MDL Number: MFCD02258051
• PubChem SID: 160987484
• PubChem CID: 676365

CALCULATED PROPERTIES

• Acid pKa: 10.835883
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.987491
• LogD (pH = 7.4): 1.9912136
• Log P: 1.9914148
• Molar Refractivity: 69.645 cm^3
• Polarizability: 25.286009 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