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52505-56-3 molecular structure
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ethyl 3-amino-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate

ChemBase ID: 54110
Molecular Formular: C12H14N2O2S
Molecular Mass: 250.31676
Monoisotopic Mass: 250.0775987
SMILES and InChIs

SMILES:
c1(N)c(sc2c1c(cc(n2)C)C)C(=O)OCC
Canonical SMILES:
CCOC(=O)c1sc2c(c1N)c(C)cc(n2)C
InChI:
InChI=1S/C12H14N2O2S/c1-4-16-12(15)10-9(13)8-6(2)5-7(3)14-11(8)17-10/h5H,4,13H2,1-3H3
InChIKey:
NUXMTIQMQARQAV-UHFFFAOYSA-N

Cite this record

CBID:54110 http://www.chembase.cn/molecule-54110.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 3-amino-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate
IUPAC Traditional name
ethyl 3-amino-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate
Synonyms
Ethyl 3-amino-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate
CAS Number
52505-56-3
MDL Number
MFCD00124672
PubChem SID
162058873
PubChem CID
334460

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
059023 external link Add to cart Please log in.
Data Source Data ID
PubChem 334460 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.9572542  LogD (pH = 7.4) 2.9576452 
Log P 2.9576502  Molar Refractivity 68.0849 cm3
Polarizability 25.88439 Å3 Polar Surface Area 65.21 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
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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