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25785-10-8 molecular structure
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ethyl 5-amino-1-benzothiophene-2-carboxylate

ChemBase ID: 42483
Molecular Formular: C11H11NO2S
Molecular Mass: 221.27554
Monoisotopic Mass: 221.0510496
SMILES and InChIs

SMILES:
c1(sc2c(c1)cc(N)cc2)C(=O)OCC
Canonical SMILES:
CCOC(=O)c1cc2c(s1)ccc(c2)N
InChI:
InChI=1S/C11H11NO2S/c1-2-14-11(13)10-6-7-5-8(12)3-4-9(7)15-10/h3-6H,2,12H2,1H3
InChIKey:
CHFISKGSWVIUIX-UHFFFAOYSA-N

Cite this record

CBID:42483 http://www.chembase.cn/molecule-42483.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 5-amino-1-benzothiophene-2-carboxylate
IUPAC Traditional name
ethyl 5-amino-1-benzothiophene-2-carboxylate
Synonyms
Ethyl 5-amino-1-benzothiophene-2-carboxylate
CAS Number
25785-10-8
MDL Number
MFCD02947283
PubChem SID
162047246
PubChem CID
2764450

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2764450 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.507923  LogD (pH = 7.4) 2.5130038 
Log P 2.513069  Molar Refractivity 60.6565 cm3
Polarizability 23.911482 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)
Melting Point
89 - 91°C expand Show data source
92 - 95 °C expand Show data source
92-95°C expand Show data source
Hydrophobicity(logP)
2.84 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
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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