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MFCD09298322 molecular structure
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ethyl 2-bromo-6H-thieno[2,3-b]pyrrole-5-carboxylate

ChemBase ID: 280054
Molecular Formular: C9H8BrNO2S
Molecular Mass: 274.13432
Monoisotopic Mass: 272.9459115
SMILES and InChIs

SMILES:
c12c(cc([nH]1)C(=O)OCC)cc(s2)Br
Canonical SMILES:
CCOC(=O)c1cc2c([nH]1)sc(c2)Br
InChI:
InChI=1S/C9H8BrNO2S/c1-2-13-9(12)6-3-5-4-7(10)14-8(5)11-6/h3-4,11H,2H2,1H3
InChIKey:
QKGQDKWRQNGYHN-UHFFFAOYSA-N

Cite this record

CBID:280054 http://www.chembase.cn/molecule-280054.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 2-bromo-6H-thieno[2,3-b]pyrrole-5-carboxylate
IUPAC Traditional name
ethyl 2-bromo-6H-thieno[2,3-b]pyrrole-5-carboxylate
Synonyms
ethyl 2-bromo-6H-thieno[2,3-b]pyrrole-5-carboxylate
MDL Number
MFCD09298322
PubChem SID
180665585
PubChem CID
13164345

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-87091 external link Add to cart Please log in.
Data Source Data ID
PubChem 13164345 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.127815  H Acceptors
H Donor LogD (pH = 5.5) 3.4218912 
LogD (pH = 7.4) 3.35813  Log P 3.422788 
Molar Refractivity 56.6089 cm3 Polarizability 22.76019 Å3
Polar Surface Area 42.09 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
3.642 expand Show data source
Purity
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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