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

• ChemBase ID: 769429
• Molecular Formular: C16H19N3O4S2
• Molecular Mass: 381.46976
• Monoisotopic Mass: 381.0816981
• SMILES: c1(S(=O)(=O)N(CCc2ncccc2)C)c(c2c(s1)CNCC2)C(=O)O
• Canonical SMILES: OC(=O)c1c2CCNCc2sc1S(=O)(=O)N(CCc1ccccn1)C
• InChI: InChI=1S/C16H19N3O4S2/c1-19(9-6-11-4-2-3-7-18-11)25(22,23)16-14(15(20)21)12-5-8-17-10-13(12)24-16/h2-4,7,17H,5-6,8-10H2,1H3,(H,20,21)
• InChIKey: SDTXBOPYJDVSEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.8305418
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.3272389
• LogD (pH = 7.4): -1.3724347
• Log P: -1.2999957
• Molar Refractivity: 94.5058 cm^3
• Polarizability: 37.187405 Å^3
• Polar Surface Area: 99.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.52
• LOG S: -1.12
• Polar Surface Area: 99.6 Å^2
• Rotatable Bonds: 5