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

• ChemBase ID: 865670
• Molecular Formular: C21H26N4O5S2
• Molecular Mass: 478.58494
• Monoisotopic Mass: 478.13446195
• SMILES: c1(S(=O)(=O)NC2CCCCC2)c(c2c(s1)CN(C(=O)c1ncc(nc1)C)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)NC1CCCCC1)C(=O)c1ncc(nc1)C
• InChI: InChI=1S/C21H26N4O5S2/c1-13-10-23-16(11-22-13)19(26)25-9-8-15-17(12-25)31-21(18(15)20(27)30-2)32(28,29)24-14-6-4-3-5-7-14/h10-11,14,24H,3-9,12H2,1-2H3
• InChIKey: OTDJQRCOXBXEAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(cyclohexylsulfamoyl)-6-(5-methylpyrazine-2-carbonyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC Traditional name: methyl 2-(cyclohexylsulfamoyl)-6-(5-methylpyrazine-2-carbonyl)-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• Synonyms: methyl 2-[(cyclohexylamino)sulfonyl]-6-[(5-methyl-2-pyrazinyl)carbonyl]-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): 1.8261352
• LogD (pH = 7.4): 1.66409
• Log P: 1.8288072
• Molar Refractivity: 118.9016 cm^3
• Polarizability: 46.40363 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: 2.58
• LOG S: -4.79
• Polar Surface Area: 118.56 Å^2
• Rotatable Bonds: 4