1-ethyl-6-methyl-N-{2-methyl-1,1-dioxo-2H,3H,4H-1λ6-thieno[2,3-e][1,2]thiazin-4-yl}-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase ID: 828217
• Molecular Formular: C16H19N3O4S2
• Molecular Mass: 381.46976
• Monoisotopic Mass: 381.0816981
• SMILES: S1(=O)(=O)c2c(C(NC(=O)c3c(=O)n(c(cc3)C)CC)CN1C)scc2
• Canonical SMILES: CCn1c(C)ccc(c1=O)C(=O)NC1CN(C)S(=O)(=O)c2c1scc2
• InChI: InChI=1S/C16H19N3O4S2/c1-4-19-10(2)5-6-11(16(19)21)15(20)17-12-9-18(3)25(22,23)13-7-8-24-14(12)13/h5-8,12H,4,9H2,1-3H3,(H,17,20)
• InChIKey: DURXDNBXJOLPKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.084258
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.38237447
• LogD (pH = 7.4): 0.38236672
• Log P: 0.3823747
• Molar Refractivity: 97.4579 cm^3
• Polarizability: 36.967415 Å^3
• Polar Surface Area: 86.79 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.57
• LOG S: -2.47
• Polar Surface Area: 88.48 Å^2
• Rotatable Bonds: 3