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146381-87-5 molecular structure
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2,4-diethyl 5-(2-chloroacetamido)-3-methylthiophene-2,4-dicarboxylate

ChemBase ID: 26865
Molecular Formular: C13H16ClNO5S
Molecular Mass: 333.78784
Monoisotopic Mass: 333.0437713
SMILES and InChIs

SMILES:
c1(c(c(c(s1)C(=O)OCC)C)C(=O)OCC)NC(=O)CCl
Canonical SMILES:
CCOC(=O)c1sc(c(c1C)C(=O)OCC)NC(=O)CCl
InChI:
InChI=1S/C13H16ClNO5S/c1-4-19-12(17)9-7(3)10(13(18)20-5-2)21-11(9)15-8(16)6-14/h4-6H2,1-3H3,(H,15,16)
InChIKey:
AOFYGAIXNQKIHT-UHFFFAOYSA-N

Cite this record

CBID:26865 http://www.chembase.cn/molecule-26865.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,4-diethyl 5-(2-chloroacetamido)-3-methylthiophene-2,4-dicarboxylate
IUPAC Traditional name
2,4-diethyl 5-(2-chloroacetamido)-3-methylthiophene-2,4-dicarboxylate
Synonyms
2,4-diethyl 5-(2-chloroacetamido)-3-methylthiophene-2,4-dicarboxylate
Diethyl 5-[(chloroacetyl)amino]-3-methylthiophene-2,4-dicarboxylate
CAS Number
146381-87-5
MDL Number
MFCD00414318
PubChem SID
160990172
PubChem CID
739580

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 739580 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.702613  H Acceptors
H Donor LogD (pH = 5.5) 3.7111428 
LogD (pH = 7.4) 3.7091181  Log P 3.7111685 
Molar Refractivity 80.313 cm3 Polarizability 30.25049 Å3
Polar Surface Area 81.7 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Hydrophobicity(logP)
3.602 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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