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105219-73-6 molecular structure
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ethyl 2-{5,6-dimethyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidin-2-yl}acetate

ChemBase ID: 232298
Molecular Formular: C12H14N2O3S
Molecular Mass: 266.31616
Monoisotopic Mass: 266.07251332
SMILES and InChIs

SMILES:
c12c(c(=O)[nH]c(n1)CC(=O)OCC)c(c(s2)C)C
Canonical SMILES:
CCOC(=O)Cc1[nH]c(=O)c2c(n1)sc(c2C)C
InChI:
InChI=1S/C12H14N2O3S/c1-4-17-9(15)5-8-13-11(16)10-6(2)7(3)18-12(10)14-8/h4-5H2,1-3H3,(H,13,14,16)
InChIKey:
CJVDOLYFRBLIHP-UHFFFAOYSA-N

Cite this record

CBID:232298 http://www.chembase.cn/molecule-232298.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 2-{5,6-dimethyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidin-2-yl}acetate
IUPAC Traditional name
ethyl 2-{5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl}acetate
Synonyms
(5,6-Dimethyl-4-oxo-3,4-dihydro-thieno[2,3-d]pyrimidin-2-yl)-acetic acid ethyl ester
CAS Number
105219-73-6
MDL Number
MFCD04621455
PubChem SID
164288208
PubChem CID
2393462

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-06521 external link Add to cart Please log in.
Data Source Data ID
PubChem 2393462 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.37452  H Acceptors
H Donor LogD (pH = 5.5) 2.2739012 
LogD (pH = 7.4) 2.2700827  Log P 2.274091 
Molar Refractivity 69.6149 cm3 Polarizability 25.418797 Å3
Polar Surface Area 67.76 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
1.279 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

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