N-{2-[2-(1,1-dioxo-2,3-dihydro-1λ6-thiophen-3-yl)acetamido]-4-methylphenyl}benzamide

• ChemBase ID: 787674
• Molecular Formular: C20H20N2O4S
• Molecular Mass: 384.4488
• Monoisotopic Mass: 384.11437813
• SMILES: S1(=O)(=O)C=CC(C1)CC(=O)Nc1c(NC(=O)c2ccccc2)ccc(c1)C
• Canonical SMILES: O=C(Nc1cc(C)ccc1NC(=O)c1ccccc1)CC1C=CS(=O)(=O)C1
• InChI: InChI=1S/C20H20N2O4S/c1-14-7-8-17(22-20(24)16-5-3-2-4-6-16)18(11-14)21-19(23)12-15-9-10-27(25,26)13-15/h2-11,15H,12-13H2,1H3,(H,21,23)(H,22,24)
• InChIKey: KWMPBHWDZHCLJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[2-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)acetamido]-4-methylphenyl}benzamide
• IUPAC Traditional name: N-{2-[2-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)acetamido]-4-methylphenyl}benzamide
• Synonyms: N-(2-{[(1,1-dioxido-2,3-dihydro-3-thienyl)acetyl]amino}-4-methylphenyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.794592
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.0255752
• LogD (pH = 7.4): 2.0255735
• Log P: 2.0255752
• Molar Refractivity: 107.5185 cm^3
• Polarizability: 40.1634 Å^3
• Polar Surface Area: 92.34 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.19
• LOG S: -3.47
• Polar Surface Area: 92.34 Å^2
• Rotatable Bonds: 5