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

• ChemBase ID: 417741
• Molecular Formular: C15H18N2O5S
• Molecular Mass: 338.37882
• Monoisotopic Mass: 338.09364269
• SMILES: S1(=O)(=O)C=CC(C1)NCCC(=O)Nc1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)NC(=O)CCNC1C=CS(=O)(=O)C1
• InChI: InChI=1S/C15H18N2O5S/c1-22-15(19)11-2-4-12(5-3-11)17-14(18)6-8-16-13-7-9-23(20,21)10-13/h2-5,7,9,13,16H,6,8,10H2,1H3,(H,17,18)
• InChIKey: HWUREIWSGYIORX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.363634
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.718713
• LogD (pH = 7.4): -0.18993941
• Log P: 0.056144815
• Molar Refractivity: 86.2411 cm^3
• Polarizability: 33.63296 Å^3
• Polar Surface Area: 101.57 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.27
• LOG S: -3.21
• Polar Surface Area: 101.57 Å^2
• Rotatable Bonds: 7