(2S)-1-(4,5-dimethoxy-3-oxo-1,3-dihydro-2-benzofuran-1-yl)-N-(1,1-dioxo-1λ6-thiolan-3-yl)-5-oxopyrrolidine-2-carboxamide

• ChemBase ID: 197368
• Molecular Formular: C19H22N2O8S
• Molecular Mass: 438.45158
• Monoisotopic Mass: 438.10968667
• SMILES: C1(N2[C@H](C(=O)NC3CS(=O)(=O)CC3)CCC2=O)OC(=O)c2c1ccc(c2OC)OC
• Canonical SMILES: COc1c(OC)ccc2c1C(=O)OC2N1C(=O)CC[C@H]1C(=O)NC1CCS(=O)(=O)C1
• InChI: InChI=1S/C19H22N2O8S/c1-27-13-5-3-11-15(16(13)28-2)19(24)29-18(11)21-12(4-6-14(21)22)17(23)20-10-7-8-30(25,26)9-10/h3,5,10,12,18H,4,6-9H2,1-2H3,(H,20,23)/t10?,12-,18?/m0/s1
• InChIKey: PFAKDUZAVJIMCH-WESRAFIDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1-(4,5-dimethoxy-3-oxo-1,3-dihydro-2-benzofuran-1-yl)-N-(1,1-dioxo-1λ^6-thiolan-3-yl)-5-oxopyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S)-1-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)-N-(1,1-dioxo-1λ^6-thiolan-3-yl)-5-oxopyrrolidine-2-carboxamide

Database IDs

• PubChem SID: 164253278
• PubChem CID: 16398950

CALCULATED PROPERTIES

• Acid pKa: 14.113759
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -1.1022159
• LogD (pH = 7.4): -1.102216
• Log P: -1.1022159
• Molar Refractivity: 102.5873 cm^3
• Polarizability: 40.996906 Å^3
• Polar Surface Area: 128.31 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: L-isomer
• Classification: Derivatives & analogs of Natural Compounds