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

• ChemBase ID: 636557
• Molecular Formular: C20H26N4O5S2
• Molecular Mass: 466.57424
• Monoisotopic Mass: 466.13446195
• SMILES: c1(S(=O)(=O)N2CCCCCC2)c(c2c(s1)CN(C(=O)c1n(ncc1)C)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)N1CCCCCC1)C(=O)c1ccnn1C
• InChI: InChI=1S/C20H26N4O5S2/c1-22-15(7-9-21-22)18(25)23-12-8-14-16(13-23)30-20(17(14)19(26)29-2)31(27,28)24-10-5-3-4-6-11-24/h7,9H,3-6,8,10-13H2,1-2H3
• InChIKey: LFTSVNDUZLXJTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(azepane-1-sulfonyl)-6-(1-methyl-1H-pyrazole-5-carbonyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC Traditional name: methyl 2-(azepane-1-sulfonyl)-6-(2-methylpyrazole-3-carbonyl)-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• Synonyms: methyl 2-(1-azepanylsulfonyl)-6-[(1-methyl-1H-pyrazol-5-yl)carbonyl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.8141183
• LogD (pH = 7.4): 1.8141328
• Log P: 1.814133
• Molar Refractivity: 128.4023 cm^3
• Polarizability: 45.013103 Å^3
• Polar Surface Area: 101.81 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: 2.36
• LOG S: -3.09
• Polar Surface Area: 101.81 Å^2
• Rotatable Bonds: 3