methyl 2-(azocane-1-sulfonyl)-6-(1,2,3-thiadiazole-4-carbonyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate

• ChemBase ID: 615803
• Molecular Formular: C19H24N4O5S3
• Molecular Mass: 484.61266
• Monoisotopic Mass: 484.09088289
• SMILES: c1(S(=O)(=O)N2CCCCCCC2)c(c2c(s1)CN(C(=O)c1nnsc1)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)N1CCCCCCC1)C(=O)c1csnn1
• InChI: InChI=1S/C19H24N4O5S3/c1-28-18(25)16-13-7-10-22(17(24)14-12-29-21-20-14)11-15(13)30-19(16)31(26,27)23-8-5-3-2-4-6-9-23/h12H,2-11H2,1H3
• InChIKey: INXXSQKJTLPZQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(azocane-1-sulfonyl)-6-(1,2,3-thiadiazole-4-carbonyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC Traditional name: methyl 2-(azocane-1-sulfonyl)-6-(1,2,3-thiadiazole-4-carbonyl)-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• Synonyms: methyl 2-(1-azocanylsulfonyl)-6-(1,2,3-thiadiazol-4-ylcarbonyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.8854284
• LogD (pH = 7.4): 2.8854284
• Log P: 2.8854284
• Molar Refractivity: 118.1484 cm^3
• Polarizability: 45.30752 Å^3
• Polar Surface Area: 109.77 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: 2.25
• LOG S: -2.83
• Polar Surface Area: 109.77 Å^2
• Rotatable Bonds: 3