methyl 4-{[2-(5-acetylthiophen-3-yl)acetamido]methyl}benzoate

• ChemBase ID: 591438
• Molecular Formular: C17H17NO4S
• Molecular Mass: 331.38618
• Monoisotopic Mass: 331.08782903
• SMILES: c1(scc(c1)CC(=O)NCc1ccc(C(=O)OC)cc1)C(=O)C
• Canonical SMILES: COC(=O)c1ccc(cc1)CNC(=O)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C17H17NO4S/c1-11(19)15-7-13(10-23-15)8-16(20)18-9-12-3-5-14(6-4-12)17(21)22-2/h3-7,10H,8-9H2,1-2H3,(H,18,20)
• InChIKey: ZDVKXKNUKPXFRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-{[2-(5-acetylthiophen-3-yl)acetamido]methyl}benzoate
• IUPAC Traditional name: methyl 4-{[2-(5-acetylthiophen-3-yl)acetamido]methyl}benzoate
• Synonyms: methyl 4-({[(5-acetyl-3-thienyl)acetyl]amino}methyl)benzoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.497837
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2262065
• LogD (pH = 7.4): 2.2262065
• Log P: 2.2262065
• Molar Refractivity: 88.0151 cm^3
• Polarizability: 33.511154 Å^3
• Polar Surface Area: 72.47 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.9
• LOG S: -4.21
• Polar Surface Area: 72.47 Å^2
• Rotatable Bonds: 6