N-(1,1-dioxo-1λ6-thiolan-3-yl)-N-ethyl-5-[(phenylsulfanyl)methyl]furan-2-carboxamide

• ChemBase ID: 396261
• Molecular Formular: C18H21NO4S2
• Molecular Mass: 379.49364
• Monoisotopic Mass: 379.09120016
• SMILES: S1(=O)(=O)CC(N(C(=O)c2oc(cc2)CSc2ccccc2)CC)CC1
• Canonical SMILES: CCN(C(=O)c1ccc(o1)CSc1ccccc1)C1CCS(=O)(=O)C1
• InChI: InChI=1S/C18H21NO4S2/c1-2-19(14-10-11-25(21,22)13-14)18(20)17-9-8-15(23-17)12-24-16-6-4-3-5-7-16/h3-9,14H,2,10-13H2,1H3
• InChIKey: MLRLWIAGRLCJOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1,1-dioxo-1λ^6-thiolan-3-yl)-N-ethyl-5-[(phenylsulfanyl)methyl]furan-2-carboxamide
• IUPAC Traditional name: N-(1,1-dioxo-1λ^6-thiolan-3-yl)-N-ethyl-5-[(phenylsulfanyl)methyl]furan-2-carboxamide
• Synonyms: N-(1,1-dioxidotetrahydro-3-thienyl)-N-ethyl-5-[(phenylthio)methyl]-2-furamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4813824
• LogD (pH = 7.4): 1.4813824
• Log P: 1.4813824
• Molar Refractivity: 100.0725 cm^3
• Polarizability: 39.03469 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.4
• LOG S: -3.16
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 6