5-(2-carbamoylphenyl)-N-ethylthiophene-2-carboxamide

• ChemBase ID: 863797
• Molecular Formular: C14H14N2O2S
• Molecular Mass: 274.33816
• Monoisotopic Mass: 274.0775987
• SMILES: c1(sc(C(=O)NCC)cc1)c1c(C(=O)N)cccc1
• Canonical SMILES: CCNC(=O)c1ccc(s1)c1ccccc1C(=O)N
• InChI: InChI=1S/C14H14N2O2S/c1-2-16-14(18)12-8-7-11(19-12)9-5-3-4-6-10(9)13(15)17/h3-8H,2H2,1H3,(H2,15,17)(H,16,18)
• InChIKey: GPFYZVGEJOJLGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-carbamoylphenyl)-N-ethylthiophene-2-carboxamide
• IUPAC Traditional name: 5-(2-carbamoylphenyl)-N-ethylthiophene-2-carboxamide
• Synonyms: 5-[2-(aminocarbonyl)phenyl]-N-ethylthiophene-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.224768
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.8118229
• LogD (pH = 7.4): 1.8118232
• Log P: 1.8118232
• Molar Refractivity: 75.6703 cm^3
• Polarizability: 29.299963 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 1.36
• LOG S: -2.36
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 4