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2-[(pyridin-3-ylmethyl)sulfamoyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid
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ChemBase ID:
321283
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Molecular Formular:
C14H15N3O4S2
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Molecular Mass:
353.4166
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Monoisotopic Mass:
353.05039798
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SMILES and InChIs
SMILES:
c1(c(c2c(s1)CNCC2)C(=O)O)S(=O)(=O)NCc1cnccc1
Canonical SMILES:
OC(=O)c1c2CCNCc2sc1S(=O)(=O)NCc1cccnc1
InChI:
InChI=1S/C14H15N3O4S2/c18-13(19)12-10-3-5-16-8-11(10)22-14(12)23(20,21)17-7-9-2-1-4-15-6-9/h1-2,4,6,16-17H,3,5,7-8H2,(H,18,19)
InChIKey:
PNIRTFFNUNPKCK-UHFFFAOYSA-N
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Cite this record
CBID:321283 http://www.chembase.cn/molecule-321283.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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2-[(pyridin-3-ylmethyl)sulfamoyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid
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IUPAC Traditional name
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2-[(pyridin-3-ylmethyl)sulfamoyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid
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Synonyms
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2-{[(pyridin-3-ylmethyl)amino]sulfonyl}-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
Acid pKa
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2.834821
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H Acceptors
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6
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H Donor
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3
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LogD (pH = 5.5)
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-1.8930858
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LogD (pH = 7.4)
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-1.9234115
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Log P
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-1.8482816
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Molar Refractivity
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85.4319 cm3
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Polarizability
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33.533237 Å3
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Polar Surface Area
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108.39 Å2
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Rotatable Bonds
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4
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Lipinski's Rule of Five
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true
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H Acceptors
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6
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H Donor
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3
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Log P
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-0.35
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LOG S
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-0.18
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Polar Surface Area
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108.39 Å2
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Rotatable Bonds
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4
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent