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146603-30-7 molecular structure
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ethyl 1-(benzenesulfonyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

ChemBase ID: 292278
Molecular Formular: C16H14N2O4S
Molecular Mass: 330.35836
Monoisotopic Mass: 330.06742794
SMILES and InChIs

SMILES:
CCOC(=O)c1cc2cccnc2n1S(=O)(=O)c1ccccc1
Canonical SMILES:
CCOC(=O)c1cc2c(n1S(=O)(=O)c1ccccc1)nccc2
InChI:
InChI=1S/C16H14N2O4S/c1-2-22-16(19)14-11-12-7-6-10-17-15(12)18(14)23(20,21)13-8-4-3-5-9-13/h3-11H,2H2,1H3
InChIKey:
BRSSBYOXGZEQBP-UHFFFAOYSA-N

Cite this record

CBID:292278 http://www.chembase.cn/molecule-292278.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 1-(benzenesulfonyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
IUPAC Traditional name
ethyl 1-(benzenesulfonyl)pyrrolo[2,3-b]pyridine-2-carboxylate
Synonyms
Ethyl 1-(phenylsulfonyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
CAS Number
146603-30-7
PubChem SID
180677809
PubChem CID
68005565

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD241062 Please log in.
Data Source Data ID
PubChem 68005565 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.4314308  LogD (pH = 7.4) 2.4314573 
Log P 2.4314575  Molar Refractivity 84.6119 cm3
Polarizability 33.98197 Å3 Polar Surface Area 78.26 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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