N-(1,1-dioxo-2,3-dihydro-1λ6-thiophen-3-yl)-3-propanamidobenzamide

• ChemBase ID: 517553
• Molecular Formular: C14H16N2O4S
• Molecular Mass: 308.35284
• Monoisotopic Mass: 308.083078
• SMILES: S1(=O)(=O)CC(NC(=O)c2cc(NC(=O)CC)ccc2)C=C1
• Canonical SMILES: CCC(=O)Nc1cccc(c1)C(=O)NC1C=CS(=O)(=O)C1
• InChI: InChI=1S/C14H16N2O4S/c1-2-13(17)15-11-5-3-4-10(8-11)14(18)16-12-6-7-21(19,20)9-12/h3-8,12H,2,9H2,1H3,(H,15,17)(H,16,18)
• InChIKey: ZXKJDUKBBCCJGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-3-propanamidobenzamide
• IUPAC Traditional name: N-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-3-propanamidobenzamide
• Synonyms: N-(1,1-dioxido-2,3-dihydro-3-thienyl)-3-(propionylamino)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.784022
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.08205664
• LogD (pH = 7.4): 0.0820566
• Log P: 0.08205677
• Molar Refractivity: 79.9841 cm^3
• Polarizability: 30.516048 Å^3
• Polar Surface Area: 92.34 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.44
• LOG S: -2.38
• Polar Surface Area: 92.34 Å^2
• Rotatable Bonds: 4