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MFCD13342403 molecular structure
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2-({5-ethyl-6-methyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidin-2-yl}methoxy)acetic acid

ChemBase ID: 280091
Molecular Formular: C12H14N2O4S
Molecular Mass: 282.31556
Monoisotopic Mass: 282.06742794
SMILES and InChIs

SMILES:
c12c(sc(c2CC)C)nc([nH]c1=O)COCC(=O)O
Canonical SMILES:
CCc1c(C)sc2c1c(=O)[nH]c(n2)COCC(=O)O
InChI:
InChI=1S/C12H14N2O4S/c1-3-7-6(2)19-12-10(7)11(17)13-8(14-12)4-18-5-9(15)16/h3-5H2,1-2H3,(H,15,16)(H,13,14,17)
InChIKey:
OUMWJNPIBYBDKD-UHFFFAOYSA-N

Cite this record

CBID:280091 http://www.chembase.cn/molecule-280091.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-({5-ethyl-6-methyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidin-2-yl}methoxy)acetic acid
IUPAC Traditional name
({5-ethyl-6-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl}methoxy)acetic acid
Synonyms
[(5-ethyl-6-methyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidin-2-yl)methoxy]acetic acid
MDL Number
MFCD13342403
PubChem SID
180665622
PubChem CID
54595348

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-87158 external link Add to cart Please log in.
Data Source Data ID
PubChem 54595348 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.3774946  H Acceptors
H Donor LogD (pH = 5.5) -0.49142364 
LogD (pH = 7.4) -1.7907602  Log P 1.4574239 
Molar Refractivity 70.8921 cm3 Polarizability 25.934525 Å3
Polar Surface Area 87.99 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
193 - 195°C expand Show data source
Hydrophobicity(logP)
1.285 expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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