4-ethyl-5-methyl-N-[2-(pyridin-3-yl)ethyl]thiophene-3-carboxamide

• ChemBase ID: 853588
• Molecular Formular: C15H18N2OS
• Molecular Mass: 274.38122
• Monoisotopic Mass: 274.11398421
• SMILES: c1(c(c(sc1)C)CC)C(=O)NCCc1cnccc1
• Canonical SMILES: CCc1c(C)scc1C(=O)NCCc1cccnc1
• InChI: InChI=1S/C15H18N2OS/c1-3-13-11(2)19-10-14(13)15(18)17-8-6-12-5-4-7-16-9-12/h4-5,7,9-10H,3,6,8H2,1-2H3,(H,17,18)
• InChIKey: WUYBCNWBUXVEAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethyl-5-methyl-N-[2-(pyridin-3-yl)ethyl]thiophene-3-carboxamide
• IUPAC Traditional name: 4-ethyl-5-methyl-N-[2-(pyridin-3-yl)ethyl]thiophene-3-carboxamide
• Synonyms: 4-ethyl-5-methyl-N-[2-(3-pyridinyl)ethyl]-3-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.332939
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.1364255
• LogD (pH = 7.4): 3.2260113
• Log P: 3.2273169
• Molar Refractivity: 79.0481 cm^3
• Polarizability: 29.55969 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.44
• LOG S: -4.92
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 4