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700844-09-3 molecular structure
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7-chlorothieno[3,2-b]pyridine-6-carbonitrile

ChemBase ID: 64698
Molecular Formular: C8H3ClN2S
Molecular Mass: 194.64082
Monoisotopic Mass: 193.97054679
SMILES and InChIs

SMILES:
n1cc(c(c2sccc12)Cl)C#N
Canonical SMILES:
N#Cc1cnc2c(c1Cl)scc2
InChI:
InChI=1S/C8H3ClN2S/c9-7-5(3-10)4-11-6-1-2-12-8(6)7/h1-2,4H
InChIKey:
PQNQDMVDUXLEQW-UHFFFAOYSA-N

Cite this record

CBID:64698 http://www.chembase.cn/molecule-64698.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
7-chlorothieno[3,2-b]pyridine-6-carbonitrile
IUPAC Traditional name
7-chlorothieno[3,2-b]pyridine-6-carbonitrile
Synonyms
7-Chlorothieno[3,2-b]pyridine-6-carbonitrile
CAS Number
700844-09-3
MDL Number
MFCD08234992
PubChem SID
162030437
PubChem CID
11816401

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 11816401 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.4775891  LogD (pH = 7.4) 2.4775894 
Log P 2.4775894  Molar Refractivity 47.3956 cm3
Polarizability 19.350676 Å3 Polar Surface Area 36.68 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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