N-(4-amino-2-chlorophenyl)-5-ethylthiophene-2-carboxamide

• ChemBase ID: 277407
• Molecular Formular: C13H13ClN2OS
• Molecular Mass: 280.77312
• Monoisotopic Mass: 280.04371173
• SMILES: c1(C(=O)Nc2c(cc(N)cc2)Cl)sc(cc1)CC
• Canonical SMILES: CCc1ccc(s1)C(=O)Nc1ccc(cc1Cl)N
• InChI: InChI=1S/C13H13ClN2OS/c1-2-9-4-6-12(18-9)13(17)16-11-5-3-8(15)7-10(11)14/h3-7H,2,15H2,1H3,(H,16,17)
• InChIKey: PKAIHNKHBKOUFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-amino-2-chlorophenyl)-5-ethylthiophene-2-carboxamide
• IUPAC Traditional name: N-(4-amino-2-chlorophenyl)-5-ethylthiophene-2-carboxamide
• Synonyms: N-(4-amino-2-chlorophenyl)-5-ethylthiophene-2-carboxamide

Database IDs

• MDL Number: MFCD16516403
• PubChem SID: 164333317
• PubChem CID: 54594630

CALCULATED PROPERTIES

• Acid pKa: 10.572635
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.8416715
• LogD (pH = 7.4): 3.8432589
• Log P: 3.8435602
• Molar Refractivity: 77.5669 cm^3
• Polarizability: 28.254513 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 120 - 122°C
• Hydrophobicity(logP): 2.416

Product Information

• Purity: 95%