methyl 2-[(cyclohexylmethyl)sulfamoyl]-6-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate

• ChemBase ID: 349963
• Molecular Formular: C23H34N4O4S2
• Molecular Mass: 494.67046
• Monoisotopic Mass: 494.20214759
• SMILES: c1(c(c2c(s1)CN(Cc1c(nn(c1)CC)C)CC2)C(=O)OC)S(=O)(=O)NCC1CCCCC1
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)NCC1CCCCC1)Cc1cn(nc1C)CC
• InChI: InChI=1S/C23H34N4O4S2/c1-4-27-14-18(16(2)25-27)13-26-11-10-19-20(15-26)32-23(21(19)22(28)31-3)33(29,30)24-12-17-8-6-5-7-9-17/h14,17,24H,4-13,15H2,1-3H3
• InChIKey: HEJOKOYQLBNWQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[(cyclohexylmethyl)sulfamoyl]-6-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC Traditional name: methyl 2-(cyclohexylmethylsulfamoyl)-6-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• Synonyms: methyl 2-{[(cyclohexylmethyl)amino]sulfonyl}-6-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.7146015
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.2767105
• LogD (pH = 7.4): 3.465357
• Log P: 3.6213868
• Molar Refractivity: 141.6411 cm^3
• Polarizability: 50.789745 Å^3
• Polar Surface Area: 93.53 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: 4.38
• LOG S: -5.28
• Polar Surface Area: 93.53 Å^2
• Rotatable Bonds: 6