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138098-81-4 molecular structure
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ethyl 2-(2-chloroacetamido)-4-(4-methylphenyl)thiophene-3-carboxylate

ChemBase ID: 229230
Molecular Formular: C16H16ClNO3S
Molecular Mass: 337.82114
Monoisotopic Mass: 337.05394206
SMILES and InChIs

SMILES:
c1(c(scc1c1ccc(cc1)C)NC(=O)CCl)C(=O)OCC
Canonical SMILES:
CCOC(=O)c1c(scc1c1ccc(cc1)C)NC(=O)CCl
InChI:
InChI=1S/C16H16ClNO3S/c1-3-21-16(20)14-12(11-6-4-10(2)5-7-11)9-22-15(14)18-13(19)8-17/h4-7,9H,3,8H2,1-2H3,(H,18,19)
InChIKey:
UIIBJQATNJJSCQ-UHFFFAOYSA-N

Cite this record

CBID:229230 http://www.chembase.cn/molecule-229230.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 2-(2-chloroacetamido)-4-(4-methylphenyl)thiophene-3-carboxylate
IUPAC Traditional name
ethyl 2-(2-chloroacetamido)-4-(4-methylphenyl)thiophene-3-carboxylate
Synonyms
2-(2-Chloro-acetylamino)-4-p-tolyl-thiophene-3-carboxylic acid ethyl ester
CAS Number
138098-81-4
MDL Number
MFCD00703887
PubChem SID
164285140
PubChem CID
722917

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-01512 external link Add to cart Please log in.
Data Source Data ID
PubChem 722917 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.912935  H Acceptors
H Donor LogD (pH = 5.5) 4.8656535 
LogD (pH = 7.4) 4.864405  Log P 4.8656697 
Molar Refractivity 88.8912 cm3 Polarizability 34.691948 Å3
Polar Surface Area 55.4 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
4.862 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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