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46193-76-4 molecular structure
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ethyl 4H-thieno[3,2-b]pyrrole-5-carboxylate

ChemBase ID: 41922
Molecular Formular: C9H9NO2S
Molecular Mass: 195.23826
Monoisotopic Mass: 195.03539953
SMILES and InChIs

SMILES:
c1([nH]c2c(c1)scc2)C(=O)OCC
Canonical SMILES:
CCOC(=O)c1cc2c([nH]1)ccs2
InChI:
InChI=1S/C9H9NO2S/c1-2-12-9(11)7-5-8-6(10-7)3-4-13-8/h3-5,10H,2H2,1H3
InChIKey:
BLUDZFMRKHHPGZ-UHFFFAOYSA-N

Cite this record

CBID:41922 http://www.chembase.cn/molecule-41922.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 4H-thieno[3,2-b]pyrrole-5-carboxylate
IUPAC Traditional name
ethyl 4H-thieno[3,2-b]pyrrole-5-carboxylate
Synonyms
Ethyl 4H-thieno[3,2-b]pyrrole-5-carboxylate
5-(Ethoxycarbonyl)-4H-thieno[3,2-b]pyrrole
CAS Number
46193-76-4
MDL Number
MFCD03425800
PubChem SID
162046685
PubChem CID
292163

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.771089  H Acceptors
H Donor LogD (pH = 5.5) 2.238638 
LogD (pH = 7.4) 2.223003  Log P 2.2388418 
Molar Refractivity 50.6858 cm3 Polarizability 20.44982 Å3
Polar Surface Area 42.09 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
131 - 132 °C expand Show data source
131-132°C expand Show data source
Partition Coefficient
1.497 expand Show data source
Storage Warning
Harmful/Irritant expand Show data source
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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