methyl 2-{[2-(cyclohex-1-en-1-yl)ethyl]sulfamoyl}-6-(5-methyl-1H-pyrazole-3-carbonyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate

• ChemBase ID: 863579
• Molecular Formular: C22H28N4O5S2
• Molecular Mass: 492.61152
• Monoisotopic Mass: 492.15011202
• SMILES: c1(c(c2c(s1)CN(C(=O)c1n[nH]c(c1)C)CC2)C(=O)OC)S(=O)(=O)NCCC1=CCCCC1
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)NCCC1=CCCCC1)C(=O)c1n[nH]c(c1)C
• InChI: InChI=1S/C22H28N4O5S2/c1-14-12-17(25-24-14)20(27)26-11-9-16-18(13-26)32-22(19(16)21(28)31-2)33(29,30)23-10-8-15-6-4-3-5-7-15/h6,12,23H,3-5,7-11,13H2,1-2H3,(H,24,25)
• InChIKey: QACJCKBKHSUYFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.6657805
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.909953
• LogD (pH = 7.4): 2.7504098
• Log P: 2.9125755
• Molar Refractivity: 127.7198 cm^3
• Polarizability: 48.420547 Å^3
• Polar Surface Area: 121.46 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 4.05
• LOG S: -6.42
• Polar Surface Area: 121.46 Å^2
• Rotatable Bonds: 6