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methyl 2-(benzylsulfamoyl)-6-(pyrazine-2-carbonyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
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ChemBase ID:
370233
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Molecular Formular:
C21H20N4O5S2
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Molecular Mass:
472.5373
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Monoisotopic Mass:
472.08751176
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SMILES and InChIs
SMILES:
c1(c(c2c(s1)CN(C(=O)c1nccnc1)CC2)C(=O)OC)S(=O)(=O)NCc1ccccc1
Canonical SMILES:
COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)NCc1ccccc1)C(=O)c1cnccn1
InChI:
InChI=1S/C21H20N4O5S2/c1-30-20(27)18-15-7-10-25(19(26)16-12-22-8-9-23-16)13-17(15)31-21(18)32(28,29)24-11-14-5-3-2-4-6-14/h2-6,8-9,12,24H,7,10-11,13H2,1H3
InChIKey:
NZTVGIKSFDTPHW-UHFFFAOYSA-N
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Cite this record
CBID:370233 http://www.chembase.cn/molecule-370233.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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methyl 2-(benzylsulfamoyl)-6-(pyrazine-2-carbonyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
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IUPAC Traditional name
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methyl 2-(benzylsulfamoyl)-6-(pyrazine-2-carbonyl)-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
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Synonyms
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methyl 2-[(benzylamino)sulfonyl]-6-(2-pyrazinylcarbonyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate
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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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7.6527576
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H Acceptors
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6
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H Donor
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1
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LogD (pH = 5.5)
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1.6199433
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LogD (pH = 7.4)
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1.4566829
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Log P
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1.6226397
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Molar Refractivity
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117.9085 cm3
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Polarizability
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45.72296 Å3
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Polar Surface Area
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118.56 Å2
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Rotatable Bonds
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6
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Lipinski's Rule of Five
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true
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H Acceptors
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8
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H Donor
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1
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Log P
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1.81
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LOG S
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-4.44
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Polar Surface Area
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118.56 Å2
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Rotatable Bonds
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5
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent