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83179-01-5 molecular structure
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ethyl 7-chlorothieno[3,2-b]pyridine-6-carboxylate

ChemBase ID: 64665
Molecular Formular: C10H8ClNO2S
Molecular Mass: 241.69402
Monoisotopic Mass: 240.99642718
SMILES and InChIs

SMILES:
c1c(c(c2sccc2n1)Cl)C(=O)OCC
Canonical SMILES:
CCOC(=O)c1cnc2c(c1Cl)scc2
InChI:
InChI=1S/C10H8ClNO2S/c1-2-14-10(13)6-5-12-7-3-4-15-9(7)8(6)11/h3-5H,2H2,1H3
InChIKey:
BMGRDHCUAJOXDZ-UHFFFAOYSA-N

Cite this record

CBID:64665 http://www.chembase.cn/molecule-64665.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 7-chlorothieno[3,2-b]pyridine-6-carboxylate
IUPAC Traditional name
ethyl 7-chlorothieno[3,2-b]pyridine-6-carboxylate
Synonyms
Ethyl 7-chlorothieno[3,2-b]pyridine-6-carboxylate
CAS Number
83179-01-5
MDL Number
MFCD08234993
PubChem SID
162030404
PubChem CID
15565869

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 15565869 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.981762  LogD (pH = 7.4) 2.981778 
Log P 2.9817781  Molar Refractivity 58.4479 cm3
Polarizability 23.809057 Å3 Polar Surface Area 39.19 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
>95% expand Show data source
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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