2-[(1,4-dioxan-2-ylmethyl)sulfamoyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid

• ChemBase ID: 428275
• Molecular Formular: C13H18N2O6S2
• Molecular Mass: 362.42182
• Monoisotopic Mass: 362.06062831
• SMILES: c1(c(c2c(s1)CNCC2)C(=O)O)S(=O)(=O)NCC1OCCOC1
• Canonical SMILES: OC(=O)c1c2CCNCc2sc1S(=O)(=O)NCC1COCCO1
• InChI: InChI=1S/C13H18N2O6S2/c16-12(17)11-9-1-2-14-6-10(9)22-13(11)23(18,19)15-5-8-7-20-3-4-21-8/h8,14-15H,1-7H2,(H,16,17)
• InChIKey: ZTBLOZATVUNCIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.8394847
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -2.5390003
• LogD (pH = 7.4): -2.639693
• Log P: -2.5397012
• Molar Refractivity: 82.7644 cm^3
• Polarizability: 32.994698 Å^3
• Polar Surface Area: 113.96 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 3
• Log P: -0.93
• LOG S: -1.05
• Polar Surface Area: 113.96 Å^2
• Rotatable Bonds: 4