N-(1,1-dioxo-2,3-dihydro-1λ6-thiophen-3-yl)-2-(1H-imidazol-2-yl)benzamide

• ChemBase ID: 686038
• Molecular Formular: C14H13N3O3S
• Molecular Mass: 303.33632
• Monoisotopic Mass: 303.06776229
• SMILES: S1(=O)(=O)CC(NC(=O)c2c(c3ncc[nH]3)cccc2)C=C1
• Canonical SMILES: O=C(c1ccccc1c1ncc[nH]1)NC1C=CS(=O)(=O)C1
• InChI: InChI=1S/C14H13N3O3S/c18-14(17-10-5-8-21(19,20)9-10)12-4-2-1-3-11(12)13-15-6-7-16-13/h1-8,10H,9H2,(H,15,16)(H,17,18)
• InChIKey: TUJKGSDFYSZIIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.355004
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.51597536
• LogD (pH = 7.4): 0.0311351
• Log P: 0.050110783
• Molar Refractivity: 88.5506 cm^3
• Polarizability: 30.836843 Å^3
• Polar Surface Area: 91.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.81
• LOG S: -2.03
• Polar Surface Area: 91.92 Å^2
• Rotatable Bonds: 3