methyl 4-{3-[(4-aminophenyl)sulfanyl]-2,5-dioxopyrrolidin-1-yl}benzoate

• ChemBase ID: 36106
• Molecular Formular: C18H16N2O4S
• Molecular Mass: 356.39564
• Monoisotopic Mass: 356.083078
• SMILES: N1(C(=O)CC(C1=O)Sc1ccc(N)cc1)c1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)N1C(=O)CC(C1=O)Sc1ccc(cc1)N
• InChI: InChI=1S/C18H16N2O4S/c1-24-18(23)11-2-6-13(7-3-11)20-16(21)10-15(17(20)22)25-14-8-4-12(19)5-9-14/h2-9,15H,10,19H2,1H3
• InChIKey: CFYTVTZSEYCYHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-{3-[(4-aminophenyl)sulfanyl]-2,5-dioxopyrrolidin-1-yl}benzoate
• IUPAC Traditional name: methyl 4-{3-[(4-aminophenyl)sulfanyl]-2,5-dioxopyrrolidin-1-yl}benzoate
• Synonyms: Methyl 4-{3-[(4-aminophenyl)thio]-2,5-dioxopyrrolidin-1-yl}benzoate

Database IDs

• MDL Number: MFCD09561844
• PubChem SID: 160999413
• PubChem CID: 20407419

CALCULATED PROPERTIES

• Acid pKa: 10.993011
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1373084
• LogD (pH = 7.4): 2.155907
• Log P: 2.1562617
• Molar Refractivity: 95.7228 cm^3
• Polarizability: 36.450085 Å^3
• Polar Surface Area: 89.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false