2-amino-4-ethyl-5-methyl-N-[3-(trifluoromethyl)phenyl]thiophene-3-carboxamide

• ChemBase ID: 26708
• Molecular Formular: C15H15F3N2OS
• Molecular Mass: 328.3526096
• Monoisotopic Mass: 328.08571877
• SMILES: c1(c(sc(c1CC)C)N)C(=O)Nc1cc(C(F)(F)F)ccc1
• Canonical SMILES: CCc1c(C)sc(c1C(=O)Nc1cccc(c1)C(F)(F)F)N
• InChI: InChI=1S/C15H15F3N2OS/c1-3-11-8(2)22-13(19)12(11)14(21)20-10-6-4-5-9(7-10)15(16,17)18/h4-7H,3,19H2,1-2H3,(H,20,21)
• InChIKey: ZNHXTNWBZDMBFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-ethyl-5-methyl-N-[3-(trifluoromethyl)phenyl]thiophene-3-carboxamide
• IUPAC Traditional name: 2-amino-4-ethyl-5-methyl-N-[3-(trifluoromethyl)phenyl]thiophene-3-carboxamide
• Synonyms: 2-Amino-4-ethyl-5-methyl-N-[3-(trifluoromethyl)-phenyl]thiophene-3-carboxamide

Database IDs

• MDL Number: MFCD03468191
• PubChem SID: 160990015
• PubChem CID: 843632

CALCULATED PROPERTIES

• Acid pKa: 11.107793
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 5.3143396
• LogD (pH = 7.4): 5.314261
• Log P: 5.314342
• Molar Refractivity: 83.2298 cm^3
• Polarizability: 29.245285 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false