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23903-46-0 molecular structure
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ethyl 5-amino-4-cyano-3-methylthiophene-2-carboxylate

ChemBase ID: 21865
Molecular Formular: C9H10N2O2S
Molecular Mass: 210.2529
Monoisotopic Mass: 210.04629857
SMILES and InChIs

SMILES:
c1(c(sc(c1C)C(=O)OCC)N)C#N
Canonical SMILES:
CCOC(=O)c1sc(c(c1C)C#N)N
InChI:
InChI=1S/C9H10N2O2S/c1-3-13-9(12)7-5(2)6(4-10)8(11)14-7/h3,11H2,1-2H3
InChIKey:
NCCMCRFYSZRBBG-UHFFFAOYSA-N

Cite this record

CBID:21865 http://www.chembase.cn/molecule-21865.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 5-amino-4-cyano-3-methylthiophene-2-carboxylate
IUPAC Traditional name
ethyl 5-amino-4-cyano-3-methylthiophene-2-carboxylate
Synonyms
ethyl 5-amino-4-cyano-3-methylthiophene-2-carboxylate
Ethyl 5-amino-4-cyano-3-methyl-2-thiophenecarboxylate
5-Amino-4-cyano-3-methyl-thiophene-2-carboxylic acid ethyl ester
CAS Number
23903-46-0
MDL Number
MFCD00463473
PubChem SID
160985172
PubChem CID
610877

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 610877 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 17.35083  H Acceptors
H Donor LogD (pH = 5.5) 1.9529997 
LogD (pH = 7.4) 1.9529997  Log P 1.9529997 
Molar Refractivity 54.3449 cm3 Polarizability 20.073008 Å3
Polar Surface Area 76.11 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
212 - 214°C expand Show data source
Hydrophobicity(logP)
2.021 expand Show data source
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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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