2-amino-4-ethyl-5-methyl-N-phenylthiophene-3-carboxamide

• ChemBase ID: 26745
• Molecular Formular: C14H16N2OS
• Molecular Mass: 260.35464
• Monoisotopic Mass: 260.09833414
• SMILES: c1(c(sc(c1CC)C)N)C(=O)Nc1ccccc1
• Canonical SMILES: CCc1c(C)sc(c1C(=O)Nc1ccccc1)N
• InChI: InChI=1S/C14H16N2OS/c1-3-11-9(2)18-13(15)12(11)14(17)16-10-7-5-4-6-8-10/h4-8H,3,15H2,1-2H3,(H,16,17)
• InChIKey: OKTWBXDIDCDOCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-ethyl-5-methyl-N-phenylthiophene-3-carboxamide
• IUPAC Traditional name: 2-amino-4-ethyl-5-methyl-N-phenylthiophene-3-carboxamide
• Synonyms: 2-Amino-4-ethyl-5-methyl-N-phenylthiophene-3-carboxamide

Database IDs

• CAS Number: 590353-67-6
• MDL Number: MFCD03945730
• PubChem SID: 160990052
• PubChem CID: 3293908

CALCULATED PROPERTIES

• Acid pKa: 11.855086
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 4.436492
• LogD (pH = 7.4): 4.436479
• Log P: 4.4364934
• Molar Refractivity: 77.2561 cm^3
• Polarizability: 28.09533 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false