2-ethyl-4-methyl-N-{2-methyl-1,1-dioxo-2H,3H,4H-1λ6-thieno[2,3-e][1,2]thiazin-4-yl}-1,3-oxazole-5-carboxamide

• ChemBase ID: 521565
• Molecular Formular: C14H17N3O4S2
• Molecular Mass: 355.43248
• Monoisotopic Mass: 355.06604804
• SMILES: S1(=O)(=O)c2c(C(NC(=O)c3c(nc(o3)CC)C)CN1C)scc2
• Canonical SMILES: CCc1nc(c(o1)C(=O)NC1CN(C)S(=O)(=O)c2c1scc2)C
• InChI: InChI=1S/C14H17N3O4S2/c1-4-11-15-8(2)12(21-11)14(18)16-9-7-17(3)23(19,20)10-5-6-22-13(9)10/h5-6,9H,4,7H2,1-3H3,(H,16,18)
• InChIKey: WGFUOYCGKKWUMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyl-4-methyl-N-{2-methyl-1,1-dioxo-2H,3H,4H-1λ^6-thieno[2,3-e][1,2]thiazin-4-yl}-1,3-oxazole-5-carboxamide
• IUPAC Traditional name: 2-ethyl-4-methyl-N-{2-methyl-1,1-dioxo-3H,4H-1λ^6-thieno[2,3-e][1,2]thiazin-4-yl}-1,3-oxazole-5-carboxamide
• Synonyms: 2-ethyl-4-methyl-N-(2-methyl-1,1-dioxido-3,4-dihydro-2H-thieno[2,3-e][1,2]thiazin-4-yl)-1,3-oxazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.739287
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.44340423
• LogD (pH = 7.4): 0.44340476
• Log P: 0.44340494
• Molar Refractivity: 85.4341 cm^3
• Polarizability: 33.05414 Å^3
• Polar Surface Area: 92.51 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.67
• LOG S: -3.21
• Polar Surface Area: 92.51 Å^2
• Rotatable Bonds: 3