2-{[(1-hydroxycyclohexyl)methyl]sulfamoyl}-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid

• ChemBase ID: 685039
• Molecular Formular: C15H22N2O5S2
• Molecular Mass: 374.47558
• Monoisotopic Mass: 374.09701381
• SMILES: c1(c(c2c(s1)CNCC2)C(=O)O)S(=O)(=O)NCC1(O)CCCCC1
• Canonical SMILES: OC(=O)c1c2CCNCc2sc1S(=O)(=O)NCC1(O)CCCCC1
• InChI: InChI=1S/C15H22N2O5S2/c18-13(19)12-10-4-7-16-8-11(10)23-14(12)24(21,22)17-9-15(20)5-2-1-3-6-15/h16-17,20H,1-9H2,(H,18,19)
• InChIKey: GKURXJYSEYRBAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(1-hydroxycyclohexyl)methyl]sulfamoyl}-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid
• IUPAC Traditional name: 2-{[(1-hydroxycyclohexyl)methyl]sulfamoyl}-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid
• Synonyms: 2-({[(1-hydroxycyclohexyl)methyl]amino}sulfonyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.8394825
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -1.3003541
• LogD (pH = 7.4): -1.4010694
• Log P: -1.301055
• Molar Refractivity: 90.1723 cm^3
• Polarizability: 35.81049 Å^3
• Polar Surface Area: 115.73 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 4
• Log P: 0.43
• LOG S: -2.3
• Polar Surface Area: 115.73 Å^2
• Rotatable Bonds: 4