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53174-98-4 molecular structure
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thieno[2,3-b]pyridine-2-carbaldehyde

ChemBase ID: 91185
Molecular Formular: C8H5NOS
Molecular Mass: 163.1964
Monoisotopic Mass: 163.00918479
SMILES and InChIs

SMILES:
s1c2c(cccn2)cc1C=O
Canonical SMILES:
O=Cc1cc2c(s1)nccc2
InChI:
InChI=1S/C8H5NOS/c10-5-7-4-6-2-1-3-9-8(6)11-7/h1-5H
InChIKey:
HGZQKYOLRLVMHZ-UHFFFAOYSA-N

Cite this record

CBID:91185 http://www.chembase.cn/molecule-91185.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
thieno[2,3-b]pyridine-2-carbaldehyde
IUPAC Traditional name
thieno[2,3-b]pyridine-2-carbaldehyde
Synonyms
thieno[2,3-b]pyridine-2-carbaldehyde
2-Formylthieno[2,3-b]pyridine
Thieno[2,3-b]pyridine-2-carboxaldehyde 97+%
CAS Number
53174-98-4
MDL Number
MFCD07772791
PubChem SID
162077889
PubChem CID
289925

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 289925 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.8439255  LogD (pH = 7.4) 1.844001 
Log P 1.844002  Molar Refractivity 43.5619 cm3
Polarizability 16.847277 Å3 Polar Surface Area 29.96 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
141.5-143°C expand Show data source
Storage Warning
Harmful/Irritant/Store under Argon expand Show data source
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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