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350988-43-1 molecular structure
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propyl 2-amino-4-phenylthiophene-3-carboxylate

ChemBase ID: 26414
Molecular Formular: C14H15NO2S
Molecular Mass: 261.3394
Monoisotopic Mass: 261.08234973
SMILES and InChIs

SMILES:
c1(c(csc1N)c1ccccc1)C(=O)OCCC
Canonical SMILES:
CCCOC(=O)c1c(N)scc1c1ccccc1
InChI:
InChI=1S/C14H15NO2S/c1-2-8-17-14(16)12-11(9-18-13(12)15)10-6-4-3-5-7-10/h3-7,9H,2,8,15H2,1H3
InChIKey:
LKXQNNNAZINRAA-UHFFFAOYSA-N

Cite this record

CBID:26414 http://www.chembase.cn/molecule-26414.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
propyl 2-amino-4-phenylthiophene-3-carboxylate
IUPAC Traditional name
propyl 2-amino-4-phenylthiophene-3-carboxylate
Synonyms
Propyl 2-amino-4-phenylthiophene-3-carboxylate
CAS Number
350988-43-1
MDL Number
MFCD01921976
PubChem SID
160989721
PubChem CID
2887380

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2887380 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 17.596447  H Acceptors
H Donor LogD (pH = 5.5) 4.2707906 
LogD (pH = 7.4) 4.2707906  Log P 4.2707906 
Molar Refractivity 73.4582 cm3 Polarizability 29.180357 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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