methyl 3-(2-methoxybenzamido)-5-{[2-(thiophen-3-yl)acetamido]methyl}benzoate

• ChemBase ID: 400361
• Molecular Formular: C23H22N2O5S
• Molecular Mass: 438.49618
• Monoisotopic Mass: 438.12494281
• SMILES: C(=O)(c1c(OC)cccc1)Nc1cc(C(=O)OC)cc(c1)CNC(=O)Cc1cscc1
• Canonical SMILES: COC(=O)c1cc(CNC(=O)Cc2ccsc2)cc(c1)NC(=O)c1ccccc1OC
• InChI: InChI=1S/C23H22N2O5S/c1-29-20-6-4-3-5-19(20)22(27)25-18-10-16(9-17(12-18)23(28)30-2)13-24-21(26)11-15-7-8-31-14-15/h3-10,12,14H,11,13H2,1-2H3,(H,24,26)(H,25,27)
• InChIKey: VXLXSTSRBIHTDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(2-methoxybenzamido)-5-{[2-(thiophen-3-yl)acetamido]methyl}benzoate
• IUPAC Traditional name: methyl 3-(2-methoxybenzamido)-5-{[2-(thiophen-3-yl)acetamido]methyl}benzoate
• Synonyms: methyl 3-[(2-methoxybenzoyl)amino]-5-{[(3-thienylacetyl)amino]methyl}benzoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.143816
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.470333
• LogD (pH = 7.4): 3.4703257
• Log P: 3.470333
• Molar Refractivity: 119.8249 cm^3
• Polarizability: 44.880695 Å^3
• Polar Surface Area: 93.73 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.89
• LOG S: -5.81
• Polar Surface Area: 93.73 Å^2
• Rotatable Bonds: 7