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162104136 molecular structure
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ethyl 5-(2-chloropropanamido)-4-cyano-3-methylthiophene-2-carboxylate

ChemBase ID: 72375
Molecular Formular: C12H13ClN2O3S
Molecular Mass: 300.76122
Monoisotopic Mass: 300.03354097
SMILES and InChIs

SMILES:
c1(c(c(c(s1)C(=O)OCC)C)C#N)NC(=O)C(Cl)C
Canonical SMILES:
CCOC(=O)c1sc(c(c1C)C#N)NC(=O)C(Cl)C
InChI:
InChI=1S/C12H13ClN2O3S/c1-4-18-12(17)9-6(2)8(5-14)11(19-9)15-10(16)7(3)13/h7H,4H2,1-3H3,(H,15,16)
InChIKey:
QRXKHKUXVPHXLH-UHFFFAOYSA-N

Cite this record

CBID:72375 http://www.chembase.cn/molecule-72375.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 5-(2-chloropropanamido)-4-cyano-3-methylthiophene-2-carboxylate
IUPAC Traditional name
ethyl 5-(2-chloropropanamido)-4-cyano-3-methylthiophene-2-carboxylate
Synonyms
Ethyl 5-[(2-chloropropanoyl)amino]-4-cyano-3-methylthiophene-2-carboxylate
PubChem SID
162104136
PubChem CID
43470655

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
077999 external link Add to cart Please log in.
Data Source Data ID
PubChem 43470655 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.837823  H Acceptors
H Donor LogD (pH = 5.5) 3.125725 
LogD (pH = 7.4) 3.124241  Log P 3.125744 
Molar Refractivity 73.7546 cm3 Polarizability 27.58694 Å3
Polar Surface Area 79.19 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
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DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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