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350989-70-7 molecular structure
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ethyl 2-amino-4-(4-fluorophenyl)-5-methylthiophene-3-carboxylate

ChemBase ID: 26479
Molecular Formular: C14H14FNO2S
Molecular Mass: 279.3298632
Monoisotopic Mass: 279.07292791
SMILES and InChIs

SMILES:
c1(c(sc(c1c1ccc(cc1)F)C)N)C(=O)OCC
Canonical SMILES:
CCOC(=O)c1c(N)sc(c1c1ccc(cc1)F)C
InChI:
InChI=1S/C14H14FNO2S/c1-3-18-14(17)12-11(8(2)19-13(12)16)9-4-6-10(15)7-5-9/h4-7H,3,16H2,1-2H3
InChIKey:
JKQGEOJZNXXFDI-UHFFFAOYSA-N

Cite this record

CBID:26479 http://www.chembase.cn/molecule-26479.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 2-amino-4-(4-fluorophenyl)-5-methylthiophene-3-carboxylate
IUPAC Traditional name
ethyl 2-amino-4-(4-fluorophenyl)-5-methylthiophene-3-carboxylate
Synonyms
Ethyl 2-amino-4-(4-fluorophenyl)-5-methylthiophene-3-carboxylate
2-Amino-4-(4-fluoro-phenyl)-5-methyl-thiophene-3-carboxylic acid ethyl ester
CAS Number
350989-70-7
MDL Number
MFCD01922031
PubChem SID
160989786
PubChem CID
711206

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 711206 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 18.509209  H Acceptors
H Donor LogD (pH = 5.5) 4.536831 
LogD (pH = 7.4) 4.536831  Log P 4.536831 
Molar Refractivity 74.2069 cm3 Polarizability 28.760918 Å3
Polar Surface Area 52.32 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Hydrophobicity(logP)
4.63 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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