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

• ChemBase ID: 369071
• Molecular Formular: C15H17ClN2O5S
• Molecular Mass: 372.82388
• Monoisotopic Mass: 372.05467033
• SMILES: S1(=O)(=O)CC(C=C1)NC(=O)Nc1cc(C(=O)OC(C)C)ccc1Cl
• Canonical SMILES: CC(OC(=O)c1ccc(c(c1)NC(=O)NC1C=CS(=O)(=O)C1)Cl)C
• InChI: InChI=1S/C15H17ClN2O5S/c1-9(2)23-14(19)10-3-4-12(16)13(7-10)18-15(20)17-11-5-6-24(21,22)8-11/h3-7,9,11H,8H2,1-2H3,(H2,17,18,20)
• InChIKey: IUEJMWGFACPGSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.966841
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.5782396
• LogD (pH = 7.4): 1.5782285
• Log P: 1.5782397
• Molar Refractivity: 90.953 cm^3
• Polarizability: 35.212032 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: 2.01
• LOG S: -3.63
• Polar Surface Area: 101.57 Å^2
• Rotatable Bonds: 5