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596794-87-5 molecular structure
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ethyl 4-chlorothieno[3,2-d]pyrimidine-6-carboxylate

ChemBase ID: 64625
Molecular Formular: C9H7ClN2O2S
Molecular Mass: 242.68208
Monoisotopic Mass: 241.99167615
SMILES and InChIs

SMILES:
c1nc(c2sc(cc2n1)C(=O)OCC)Cl
Canonical SMILES:
CCOC(=O)c1cc2c(s1)c(Cl)ncn2
InChI:
InChI=1S/C9H7ClN2O2S/c1-2-14-9(13)6-3-5-7(15-6)8(10)12-4-11-5/h3-4H,2H2,1H3
InChIKey:
VHIFKIGWDFTRLD-UHFFFAOYSA-N

Cite this record

CBID:64625 http://www.chembase.cn/molecule-64625.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 4-chlorothieno[3,2-d]pyrimidine-6-carboxylate
IUPAC Traditional name
ethyl 4-chlorothieno[3,2-d]pyrimidine-6-carboxylate
Synonyms
Ethyl 4-chlorothieno[3,2-d]pyrimidine-6-carboxylate
CAS Number
596794-87-5
MDL Number
MFCD09701985
PubChem SID
162030364
PubChem CID
20746070

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 20746070 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.6285546  LogD (pH = 7.4) 2.6285567 
Log P 2.6285567  Molar Refractivity 58.1145 cm3
Polarizability 23.0306 Å3 Polar Surface Area 52.08 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
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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