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

• ChemBase ID: 470372
• Molecular Formular: C20H26N4O5S2
• Molecular Mass: 466.57424
• Monoisotopic Mass: 466.13446195
• SMILES: c1(S(=O)(=O)NC2CCCCC2)c(c2c(s1)CN(C(=O)c1n(ncc1)C)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)NC1CCCCC1)C(=O)c1ccnn1C
• InChI: InChI=1S/C20H26N4O5S2/c1-23-15(8-10-21-23)18(25)24-11-9-14-16(12-24)30-20(17(14)19(26)29-2)31(27,28)22-13-6-4-3-5-7-13/h8,10,13,22H,3-7,9,11-12H2,1-2H3
• InChIKey: QHQORZCDSZXPMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.6569214
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.0921075
• LogD (pH = 7.4): 1.9300754
• Log P: 2.0947926
• Molar Refractivity: 127.7768 cm^3
• Polarizability: 45.013126 Å^3
• Polar Surface Area: 110.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: 2.78
• LOG S: -4.64
• Polar Surface Area: 110.6 Å^2
• Rotatable Bonds: 4