5-[(dimethylamino)methyl]-N-{2-methyl-1,1-dioxo-2H,3H,4H-1λ6-thieno[2,3-e][1,2]thiazin-4-yl}furan-2-carboxamide

• ChemBase ID: 468270
• Molecular Formular: C15H19N3O4S2
• Molecular Mass: 369.45906
• Monoisotopic Mass: 369.0816981
• SMILES: S1(=O)(=O)c2c(C(CN1C)NC(=O)c1oc(cc1)CN(C)C)scc2
• Canonical SMILES: CN(Cc1ccc(o1)C(=O)NC1CN(C)S(=O)(=O)c2c1scc2)C
• InChI: InChI=1S/C15H19N3O4S2/c1-17(2)8-10-4-5-12(22-10)15(19)16-11-9-18(3)24(20,21)13-6-7-23-14(11)13/h4-7,11H,8-9H2,1-3H3,(H,16,19)
• InChIKey: ZIGUUYUQTVMELX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.697434
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.5063483
• LogD (pH = 7.4): 0.15617616
• Log P: 0.54818624
• Molar Refractivity: 91.9992 cm^3
• Polarizability: 35.548103 Å^3
• Polar Surface Area: 82.86 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.69
• LOG S: -2.48
• Polar Surface Area: 82.86 Å^2
• Rotatable Bonds: 4