3-amino-N-methylthiophene-2-carboxamide

• ChemBase ID: 57488
• Molecular Formular: C6H8N2OS
• Molecular Mass: 156.20552
• Monoisotopic Mass: 156.03573389
• SMILES: s1c(c(cc1)N)C(=O)NC
• Canonical SMILES: CNC(=O)c1sccc1N
• InChI: InChI=1S/C6H8N2OS/c1-8-6(9)5-4(7)2-3-10-5/h2-3H,7H2,1H3,(H,8,9)
• InChIKey: VSTOJEUDQYAUDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-N-methylthiophene-2-carboxamide
• IUPAC Traditional name: 3-amino-N-methylthiophene-2-carboxamide
• Synonyms: 3-Amino-N-methylthiophene-2-carboxamide; 3-amino-N-methyl-2-thiophenecarboxamide

Database IDs

• CAS Number: 147123-48-6
• MDL Number: MFCD12790848
• PubChem SID: 162062251
• PubChem CID: 10678477

CALCULATED PROPERTIES

• Acid pKa: 15.324193
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.78151757
• LogD (pH = 7.4): 0.78151757
• Log P: 0.78151757
• Molar Refractivity: 41.6234 cm^3
• Polarizability: 14.85259 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false