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884497-36-3 molecular structure
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methyl 2-amino-5-(1-phenylethyl)thiophene-3-carboxylate

ChemBase ID: 26655
Molecular Formular: C14H15NO2S
Molecular Mass: 261.3394
Monoisotopic Mass: 261.08234973
SMILES and InChIs

SMILES:
c1(c(sc(c1)C(c1ccccc1)C)N)C(=O)OC
Canonical SMILES:
COC(=O)c1cc(sc1N)C(c1ccccc1)C
InChI:
InChI=1S/C14H15NO2S/c1-9(10-6-4-3-5-7-10)12-8-11(13(15)18-12)14(16)17-2/h3-9H,15H2,1-2H3
InChIKey:
FLGJKAWEVKYTSD-UHFFFAOYSA-N

Cite this record

CBID:26655 http://www.chembase.cn/molecule-26655.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 2-amino-5-(1-phenylethyl)thiophene-3-carboxylate
IUPAC Traditional name
methyl 2-amino-5-(1-phenylethyl)thiophene-3-carboxylate
Synonyms
Methyl 2-amino-5-(1-phenylethyl)thiophene-3-carboxylate
CAS Number
884497-36-3
MDL Number
MFCD03419889
PubChem SID
160989962
PubChem CID
3518251

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 3518251 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 18.181805  H Acceptors
H Donor LogD (pH = 5.5) 4.2554874 
LogD (pH = 7.4) 4.2554874  Log P 4.2554874 
Molar Refractivity 73.1963 cm3 Polarizability 27.749893 Å3
Polar Surface Area 52.32 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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