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

• ChemBase ID: 547656
• Molecular Formular: C15H22N2O5S2
• Molecular Mass: 374.47558
• Monoisotopic Mass: 374.09701381
• SMILES: c1(S(=O)(=O)N(CC2OCCCC2)C)c(c2c(s1)CNCC2)C(=O)O
• Canonical SMILES: OC(=O)c1c2CCNCc2sc1S(=O)(=O)N(CC1CCCCO1)C
• InChI: InChI=1S/C15H22N2O5S2/c1-17(9-10-4-2-3-7-22-10)24(20,21)15-13(14(18)19)11-5-6-16-8-12(11)23-15/h10,16H,2-9H2,1H3,(H,18,19)
• InChIKey: IWASWRCQNRTTMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.8390028
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.2464385
• LogD (pH = 7.4): -1.3349806
• Log P: -1.2472488
• Molar Refractivity: 90.7286 cm^3
• Polarizability: 35.878544 Å^3
• Polar Surface Area: 95.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.44
• LOG S: -2.31
• Polar Surface Area: 95.94 Å^2
• Rotatable Bonds: 4