2-methyl-1,3-dioxo-N-(thiolan-3-yl)-2,3-dihydro-1H-isoindole-5-carboxamide

• ChemBase ID: 660410
• Molecular Formular: C14H14N2O3S
• Molecular Mass: 290.33756
• Monoisotopic Mass: 290.07251332
• SMILES: N1(C(=O)c2c(C1=O)ccc(C(=O)NC1CCSC1)c2)C
• Canonical SMILES: CN1C(=O)c2c(C1=O)cc(cc2)C(=O)NC1CSCC1
• InChI: InChI=1S/C14H14N2O3S/c1-16-13(18)10-3-2-8(6-11(10)14(16)19)12(17)15-9-4-5-20-7-9/h2-3,6,9H,4-5,7H2,1H3,(H,15,17)
• InChIKey: XMNSSGZHJPYHLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-1,3-dioxo-N-(thiolan-3-yl)-2,3-dihydro-1H-isoindole-5-carboxamide
• IUPAC Traditional name: 2-methyl-1,3-dioxo-N-(thiolan-3-yl)isoindole-5-carboxamide
• Synonyms: 2-methyl-1,3-dioxo-N-(tetrahydro-3-thienyl)-5-isoindolinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.950546
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6282084
• LogD (pH = 7.4): 0.6282084
• Log P: 0.6282085
• Molar Refractivity: 77.9283 cm^3
• Polarizability: 28.563747 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.39
• LOG S: -3.97
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 2