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

• ChemBase ID: 519975
• Molecular Formular: C22H30N2O6S2
• Molecular Mass: 482.6134
• Monoisotopic Mass: 482.15452869
• SMILES: c1(c(c2c(s1)CN(C(=O)C1OCCC1)CC2)C(=O)OC)S(=O)(=O)NCCC1=CCCCC1
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)NCCC1=CCCCC1)C(=O)C1CCCO1
• InChI: InChI=1S/C22H30N2O6S2/c1-29-21(26)19-16-10-12-24(20(25)17-8-5-13-30-17)14-18(16)31-22(19)32(27,28)23-11-9-15-6-3-2-4-7-15/h6,17,23H,2-5,7-14H2,1H3
• InChIKey: CYYXKDNBWIKWAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.666059
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.6098223
• LogD (pH = 7.4): 2.4504168
• Log P: 2.6124375
• Molar Refractivity: 122.3239 cm^3
• Polarizability: 47.784306 Å^3
• Polar Surface Area: 102.01 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 3.29
• LOG S: -4.36
• Polar Surface Area: 102.01 Å^2
• Rotatable Bonds: 6