2-(5-acetylthiophen-3-yl)-N-{2-[(2-chlorophenyl)formamido]ethyl}acetamide

• ChemBase ID: 695581
• Molecular Formular: C17H17ClN2O3S
• Molecular Mass: 364.84648
• Monoisotopic Mass: 364.06484109
• SMILES: c1(scc(c1)CC(=O)NCCNC(=O)c1c(Cl)cccc1)C(=O)C
• Canonical SMILES: O=C(Cc1csc(c1)C(=O)C)NCCNC(=O)c1ccccc1Cl
• InChI: InChI=1S/C17H17ClN2O3S/c1-11(21)15-8-12(10-24-15)9-16(22)19-6-7-20-17(23)13-4-2-3-5-14(13)18/h2-5,8,10H,6-7,9H2,1H3,(H,19,22)(H,20,23)
• InChIKey: DDQPVZVDZINXMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-acetylthiophen-3-yl)-N-{2-[(2-chlorophenyl)formamido]ethyl}acetamide
• IUPAC Traditional name: 2-(5-acetylthiophen-3-yl)-N-{2-[(2-chlorophenyl)formamido]ethyl}acetamide
• Synonyms: N-(2-{[(5-acetyl-3-thienyl)acetyl]amino}ethyl)-2-chlorobenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.504086
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.9783382
• LogD (pH = 7.4): 1.978338
• Log P: 1.9783384
• Molar Refractivity: 94.2461 cm^3
• Polarizability: 35.69232 Å^3
• Polar Surface Area: 75.27 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.7
• LOG S: -2.46
• Polar Surface Area: 75.27 Å^2
• Rotatable Bonds: 7