cyclopentyl 4-{[(1,1-dioxo-2,3-dihydro-1λ6-thiophen-3-yl)carbamoyl]amino}benzoate

• ChemBase ID: 598103
• Molecular Formular: C17H20N2O5S
• Molecular Mass: 364.4161
• Monoisotopic Mass: 364.10929275
• SMILES: S1(=O)(=O)CC(C=C1)NC(=O)Nc1ccc(C(=O)OC2CCCC2)cc1
• Canonical SMILES: O=C(Nc1ccc(cc1)C(=O)OC1CCCC1)NC1C=CS(=O)(=O)C1
• InChI: InChI=1S/C17H20N2O5S/c20-16(24-15-3-1-2-4-15)12-5-7-13(8-6-12)18-17(21)19-14-9-10-25(22,23)11-14/h5-10,14-15H,1-4,11H2,(H2,18,19,21)
• InChIKey: QTAVFDCDCRGCOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: cyclopentyl 4-{[(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)carbamoyl]amino}benzoate
• IUPAC Traditional name: cyclopentyl 4-{[(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)carbamoyl]amino}benzoate
• Synonyms: cyclopentyl 4-({[(1,1-dioxido-2,3-dihydro-3-thienyl)amino]carbonyl}amino)benzoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.739738
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.5555139
• LogD (pH = 7.4): 1.5555121
• Log P: 1.555514
• Molar Refractivity: 93.394 cm^3
• Polarizability: 36.204853 Å^3
• Polar Surface Area: 101.57 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.23
• LOG S: -3.76
• Polar Surface Area: 101.57 Å^2
• Rotatable Bonds: 5