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

• ChemBase ID: 776831
• Molecular Formular: C14H20N2O6S2
• Molecular Mass: 376.4484
• Monoisotopic Mass: 376.07627837
• SMILES: c1(S(=O)(=O)N(CC2OCCOC2)C)c(c2c(s1)CNCC2)C(=O)O
• Canonical SMILES: OC(=O)c1c2CCNCc2sc1S(=O)(=O)N(CC1COCCO1)C
• InChI: InChI=1S/C14H20N2O6S2/c1-16(7-9-8-21-4-5-22-9)24(19,20)14-12(13(17)18)10-2-3-15-6-11(10)23-14/h9,15H,2-8H2,1H3,(H,17,18)
• InChIKey: DTLAKAMERLEYLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.8390024
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -2.315305
• LogD (pH = 7.4): -2.4038494
• Log P: -2.3161154
• Molar Refractivity: 87.6611 cm^3
• Polarizability: 34.81049 Å^3
• Polar Surface Area: 105.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: -0.34
• LOG S: -1.65
• Polar Surface Area: 105.17 Å^2
• Rotatable Bonds: 4