2-(4,6-dimethyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-N-(1,1-dioxo-2,3-dihydro-1λ6-thiophen-3-yl)acetamide

• ChemBase ID: 725122
• Molecular Formular: C16H18N2O4S
• Molecular Mass: 334.39012
• Monoisotopic Mass: 334.09872807
• SMILES: S1(=O)(=O)CC(C=C1)NC(=O)CC1C(=O)Nc2c1c(cc(c2)C)C
• Canonical SMILES: O=C(CC1C(=O)Nc2c1c(C)cc(c2)C)NC1C=CS(=O)(=O)C1
• InChI: InChI=1S/C16H18N2O4S/c1-9-5-10(2)15-12(16(20)18-13(15)6-9)7-14(19)17-11-3-4-23(21,22)8-11/h3-6,11-12H,7-8H2,1-2H3,(H,17,19)(H,18,20)
• InChIKey: QYXRPNAWBQMIHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4,6-dimethyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-N-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)acetamide
• IUPAC Traditional name: 2-(4,6-dimethyl-2-oxo-1,3-dihydroindol-3-yl)-N-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)acetamide
• Synonyms: 2-(4,6-dimethyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-N-(1,1-dioxido-2,3-dihydro-3-thienyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.778711
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.27918792
• LogD (pH = 7.4): 0.27918622
• Log P: 0.27918798
• Molar Refractivity: 87.6882 cm^3
• Polarizability: 33.52176 Å^3
• Polar Surface Area: 92.34 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: -0.04
• LOG S: -3.31
• Polar Surface Area: 92.34 Å^2
• Rotatable Bonds: 3