N-{2-methyl-1,1-dioxo-2H,3H,4H-1λ6-thieno[2,3-e][1,2]thiazin-4-yl}-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide

• ChemBase ID: 842975
• Molecular Formular: C14H16N4O3S2
• Molecular Mass: 352.43184
• Monoisotopic Mass: 352.06638239
• SMILES: S1(=O)(=O)c2c(C(NC(=O)c3n[nH]c4c3CCC4)CN1C)scc2
• Canonical SMILES: O=C(c1n[nH]c2c1CCC2)NC1CN(C)S(=O)(=O)c2c1scc2
• InChI: InChI=1S/C14H16N4O3S2/c1-18-7-10(13-11(5-6-22-13)23(18,20)21)15-14(19)12-8-3-2-4-9(8)16-17-12/h5-6,10H,2-4,7H2,1H3,(H,15,19)(H,16,17)
• InChIKey: RLGMVGDLZQZFGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.987505
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0883511
• LogD (pH = 7.4): 1.0883541
• Log P: 1.0883552
• Molar Refractivity: 87.4162 cm^3
• Polarizability: 33.118835 Å^3
• Polar Surface Area: 95.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.36
• LOG S: -2.08
• Polar Surface Area: 95.16 Å^2
• Rotatable Bonds: 2