2-[cycloheptyl(ethyl)sulfamoyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid

• ChemBase ID: 361759
• Molecular Formular: C17H26N2O4S2
• Molecular Mass: 386.52934
• Monoisotopic Mass: 386.13339932
• SMILES: S(=O)(=O)(c1c(c2c(s1)CNCC2)C(=O)O)N(C1CCCCCC1)CC
• Canonical SMILES: CCN(S(=O)(=O)c1sc2c(c1C(=O)O)CCNC2)C1CCCCCC1
• InChI: InChI=1S/C17H26N2O4S2/c1-2-19(12-7-5-3-4-6-8-12)25(22,23)17-15(16(20)21)13-9-10-18-11-14(13)24-17/h12,18H,2-11H2,1H3,(H,20,21)
• InChIKey: KUIXFYMGVGWGOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[cycloheptyl(ethyl)sulfamoyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid
• IUPAC Traditional name: 2-[cycloheptyl(ethyl)sulfamoyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid
• Synonyms: 2-{[cycloheptyl(ethyl)amino]sulfonyl}-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.8389204
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.49105254
• LogD (pH = 7.4): 0.40237617
• Log P: 0.4902441
• Molar Refractivity: 98.2367 cm^3
• Polarizability: 38.791737 Å^3
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.9
• LOG S: -4.5
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 4