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

• ChemBase ID: 514189
• Molecular Formular: C20H24N4O5S2
• Molecular Mass: 464.55836
• Monoisotopic Mass: 464.11881189
• SMILES: c1(S(=O)(=O)NC2CCCCC2)c(c2c(s1)CN(C(=O)c1nccnc1)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)NC1CCCCC1)C(=O)c1cnccn1
• InChI: InChI=1S/C20H24N4O5S2/c1-29-19(26)17-14-7-10-24(18(25)15-11-21-8-9-22-15)12-16(14)30-20(17)31(27,28)23-13-5-3-2-4-6-13/h8-9,11,13,23H,2-7,10,12H2,1H3
• InChIKey: KWDCYXHCZCSYIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.656921
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.6947663
• LogD (pH = 7.4): 1.5327199
• Log P: 1.697437
• Molar Refractivity: 114.3101 cm^3
• Polarizability: 44.65023 Å^3
• Polar Surface Area: 118.56 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: 2.08
• LOG S: -4.03
• Polar Surface Area: 118.56 Å^2
• Rotatable Bonds: 4