5-(quinolin-3-yl)-2,3-dihydro-1λ6-thiophene-1,1-dione

• ChemBase ID: 437976
• Molecular Formular: C13H11NO2S
• Molecular Mass: 245.29694
• Monoisotopic Mass: 245.0510496
• SMILES: S1(=O)(=O)C(=CCC1)c1cc2c(nc1)cccc2
• Canonical SMILES: O=S1(=O)CCC=C1c1cnc2c(c1)cccc2
• InChI: InChI=1S/C13H11NO2S/c15-17(16)7-3-6-13(17)11-8-10-4-1-2-5-12(10)14-9-11/h1-2,4-6,8-9H,3,7H2
• InChIKey: PEEUKIQLCCVXLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(quinolin-3-yl)-2,3-dihydro-1λ^6-thiophene-1,1-dione
• IUPAC Traditional name: 2-(quinolin-3-yl)-4,5-dihydro-1λ^6-thiophene-1,1-dione
• Synonyms: 3-(1,1-dioxido-4,5-dihydro-2-thienyl)quinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3180958
• LogD (pH = 7.4): 1.3231559
• Log P: 1.3232208
• Molar Refractivity: 67.4395 cm^3
• Polarizability: 27.583403 Å^3
• Polar Surface Area: 47.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 0.7
• LOG S: -1.58
• Polar Surface Area: 47.03 Å^2
• Rotatable Bonds: 1