2-amino-N-(3-chlorophenyl)-4-ethyl-5-methylthiophene-3-carboxamide

• ChemBase ID: 26711
• Molecular Formular: C14H15ClN2OS
• Molecular Mass: 294.7997
• Monoisotopic Mass: 294.05936179
• SMILES: c1(c(sc(c1CC)C)N)C(=O)Nc1cc(Cl)ccc1
• Canonical SMILES: CCc1c(C)sc(c1C(=O)Nc1cccc(c1)Cl)N
• InChI: InChI=1S/C14H15ClN2OS/c1-3-11-8(2)19-13(16)12(11)14(18)17-10-6-4-5-9(15)7-10/h4-7H,3,16H2,1-2H3,(H,17,18)
• InChIKey: IELSQPJPSFMDIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-N-(3-chlorophenyl)-4-ethyl-5-methylthiophene-3-carboxamide
• IUPAC Traditional name: 2-amino-N-(3-chlorophenyl)-4-ethyl-5-methylthiophene-3-carboxamide
• Synonyms: 2-Amino-N-(3-chlorophenyl)-4-ethyl-5-methylthiophene-3-carboxamide

Database IDs

• MDL Number: MFCD03945260
• PubChem SID: 160990018
• PubChem CID: 3253138

CALCULATED PROPERTIES

• Acid pKa: 11.094209
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 5.040536
• LogD (pH = 7.4): 5.040455
• Log P: 5.0405383
• Molar Refractivity: 82.0609 cm^3
• Polarizability: 29.984402 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false