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

• ChemBase ID: 327605
• Molecular Formular: C14H15N3O4S2
• Molecular Mass: 353.4166
• Monoisotopic Mass: 353.05039798
• SMILES: c1(c(c2c(s1)CNCC2)C(=O)O)S(=O)(=O)NCc1ccncc1
• Canonical SMILES: OC(=O)c1c2CCNCc2sc1S(=O)(=O)NCc1ccncc1
• InChI: InChI=1S/C14H15N3O4S2/c18-13(19)12-10-3-6-16-8-11(10)22-14(12)23(20,21)17-7-9-1-4-15-5-2-9/h1-2,4-5,16-17H,3,6-8H2,(H,18,19)
• InChIKey: FXDOAEPVHIMYLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.836579
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.9278815
• LogD (pH = 7.4): -1.9209493
• Log P: -1.8594012
• Molar Refractivity: 85.4319 cm^3
• Polarizability: 33.532993 Å^3
• Polar Surface Area: 108.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: -0.35
• LOG S: -0.18
• Polar Surface Area: 108.39 Å^2
• Rotatable Bonds: 4