2-amino-4-(3,4-dimethylphenyl)thiophene-3-carboxamide

• ChemBase ID: 26530
• Molecular Formular: C13H14N2OS
• Molecular Mass: 246.32806
• Monoisotopic Mass: 246.08268408
• SMILES: c1(c(csc1N)c1cc(c(cc1)C)C)C(=O)N
• Canonical SMILES: NC(=O)c1c(N)scc1c1ccc(c(c1)C)C
• InChI: InChI=1S/C13H14N2OS/c1-7-3-4-9(5-8(7)2)10-6-17-13(15)11(10)12(14)16/h3-6H,15H2,1-2H3,(H2,14,16)
• InChIKey: KHKAAHCGWUFMLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-(3,4-dimethylphenyl)thiophene-3-carboxamide
• IUPAC Traditional name: 2-amino-4-(3,4-dimethylphenyl)thiophene-3-carboxamide
• Synonyms: 2-Amino-4-(3,4-dimethylphenyl)thiophene-3-carboxamide

Database IDs

• CAS Number: 519016-86-5
• MDL Number: MFCD02609525
• PubChem SID: 160989837
• PubChem CID: 841613

CALCULATED PROPERTIES

• Acid pKa: 15.525627
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.2654662
• LogD (pH = 7.4): 3.2654662
• Log P: 3.2654662
• Molar Refractivity: 71.3211 cm^3
• Polarizability: 27.427761 Å^3
• Polar Surface Area: 69.11 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false