3-[2-(azocane-1-sulfonyl)-3-(methoxycarbonyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-6-carbonyl]pyridin-1-ium-1-olate

• ChemBase ID: 597759
• Molecular Formular: C22H27N3O6S2
• Molecular Mass: 493.59628
• Monoisotopic Mass: 493.1341276
• SMILES: c1(S(=O)(=O)N2CCCCCCC2)c(c2c(s1)CN(C(=O)c1c[n+]([O-])ccc1)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)N1CCCCCCC1)C(=O)c1ccc[n+](c1)[O-]
• InChI: InChI=1S/C22H27N3O6S2/c1-31-21(27)19-17-9-13-23(20(26)16-8-7-10-24(28)14-16)15-18(17)32-22(19)33(29,30)25-11-5-3-2-4-6-12-25/h7-8,10,14H,2-6,9,11-13,15H2,1H3
• InChIKey: CUAJYWLCFLLSPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(azocane-1-sulfonyl)-3-(methoxycarbonyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-6-carbonyl]pyridin-1-ium-1-olate
• IUPAC Traditional name: 3-[2-(azocane-1-sulfonyl)-3-(methoxycarbonyl)-4H,5H,7H-thieno[2,3-c]pyridine-6-carbonyl]pyridin-1-ium-1-olate
• Synonyms: methyl 2-(1-azocanylsulfonyl)-6-[(1-oxido-3-pyridinyl)carbonyl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.996822
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.4330084
• LogD (pH = 7.4): 1.4330112
• Log P: 1.4330112
• Molar Refractivity: 125.3778 cm^3
• Polarizability: 47.834423 Å^3
• Polar Surface Area: 110.93 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 0
• Log P: 3.94
• LOG S: -3.68
• Polar Surface Area: 110.93 Å^2
• Rotatable Bonds: 3