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methyl 2-(benzylsulfamoyl)-6-(pyrazine-2-carbonyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate

ChemBase ID: 370233
Molecular Formular: C21H20N4O5S2
Molecular Mass: 472.5373
Monoisotopic Mass: 472.08751176
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

Cite this record

CBID:370233 http://www.chembase.cn/molecule-370233.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 2-(benzylsulfamoyl)-6-(pyrazine-2-carbonyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
IUPAC Traditional name
methyl 2-(benzylsulfamoyl)-6-(pyrazine-2-carbonyl)-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
Synonyms
methyl 2-[(benzylamino)sulfonyl]-6-(2-pyrazinylcarbonyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 7.6527576  H Acceptors
H Donor LogD (pH = 5.5) 1.6199433 
LogD (pH = 7.4) 1.4566829  Log P 1.6226397 
Molar Refractivity 117.9085 cm3 Polarizability 45.72296 Å3
Polar Surface Area 118.56 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 1.81  LOG S -4.44 
Polar Surface Area 118.56 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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