ethyl 2-(2-ethylsulfanylphenyl)-6-oxo-1H-pyrimidine-5-carboxylate

C15H16N2O3S — CID 12535811

IUPACethyl 2-(2-ethylsulfanylphenyl)-6-oxo-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(-c2ccccc2SCC)[nH]c1=O
InChIInChI=1S/C15H16N2O3S/c1-3-20-15(19)11-9-16-13(17-14(11)18)10-7-5-6-8-12(10)21-4-2/h5-9H,3-4H2,1-2H3,(H,16,17,18)
InChIKeyOEFNZGBOLBRGIB-UHFFFAOYSA-N
MW304.37 g/mol
LogP2.73
Rot. Bonds5

About ethyl 2-(2-ethylsulfanylphenyl)-6-oxo-1H-pyrimidine-5-carboxylate

ethyl 2-(2-ethylsulfanylphenyl)-6-oxo-1H-pyrimidine-5-carboxylate (PubChem CID 12535811) has the molecular formula C15H16N2O3S and a molecular weight of 304.37 g/mol. Its IUPAC name is ethyl 2-(2-ethylsulfanylphenyl)-6-oxo-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-(2-ethylsulfanylphenyl)-6-oxo-1H-pyrimidine-5-carboxylate
PubChem CID12535811
Molecular FormulaC15H16N2O3S
Molecular Weight304.37 g/mol
Exact Mass304.09
IUPAC Nameethyl 2-(2-ethylsulfanylphenyl)-6-oxo-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(-c2ccccc2SCC)[nH]c1=O
InChIInChI=1S/C15H16N2O3S/c1-3-20-15(19)11-9-16-13(17-14(11)18)10-7-5-6-8-12(10)21-4-2/h5-9H,3-4H2,1-2H3,(H,16,17,18)
InChIKeyOEFNZGBOLBRGIB-UHFFFAOYSA-N
XLogP2.73
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.37
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Ethyl 4-hydroxy-2-phenylpyrimidine-5-carboxylate
CID 657593
Methyl 4-(methylsulfanyl)-6-oxo-2-phenyl-1,6-dihydropyrimidine-5-carboxylate
CID 2774916
ethyl 2-(2-fluorophenyl)-6-oxo-1H-pyrimidine-5-carboxylate
CID 12535796
ethyl 2-(2-methylsulfanylphenyl)-6-oxo-1H-pyrimidine-5-carboxylate
CID 12535810
2-(2-methylsulfanylphenyl)-6-oxo-1H-pyrimidine-5-carboxylic acid
CID 12535852
2-(2-ethylsulfanylphenyl)-6-oxo-1H-pyrimidine-5-carboxylic acid
CID 12535853
2-(2-methylsulfinylphenyl)-6-oxo-1H-pyrimidine-5-carboxylic acid
CID 12535868
Ethyl 4-(methylsulfanyl)-6-oxo-2-phenyl-1,6-dihydro-5-pyrimidinecarboxylate
CID 23910991
Ethyl 2-(3,4-difluorophenyl)-4-hydroxypyrimidine-5-carboxylate
CID 57815146
ethyl 2-(3-fluorophenyl)-6-oxo-1H-pyrimidine-5-carboxylate
CID 62020562
ethyl 6-oxo-2-thiophen-2-yl-1H-pyrimidine-5-carboxylate
CID 2746015
methyl 2-(4-methylphenyl)-4-methylsulfanyl-6-oxo-1H-pyrimidine-5-carboxylate
CID 13154292

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-ethylsulfanylphenyl)-6-oxo-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-(2-ethylsulfanylphenyl)-6-oxo-1H-pyrimidine-5-carboxylate (CID 12535811) is ethyl 2-(2-ethylsulfanylphenyl)-6-oxo-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-(2-ethylsulfanylphenyl)-6-oxo-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-(2-ethylsulfanylphenyl)-6-oxo-1H-pyrimidine-5-carboxylate is CCOC(=O)c1cnc(-c2ccccc2SCC)[nH]c1=O.
What is the InChIKey of ethyl 2-(2-ethylsulfanylphenyl)-6-oxo-1H-pyrimidine-5-carboxylate?
The InChIKey is OEFNZGBOLBRGIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O3S/c1-3-20-15(19)11-9-16-13(17-14(11)18)10-7-5-6-8-12(10)21-4-2/h5-9H,3-4H2,1-2H3,(H,16,17,18).
What are the key properties of ethyl 2-(2-ethylsulfanylphenyl)-6-oxo-1H-pyrimidine-5-carboxylate?
ethyl 2-(2-ethylsulfanylphenyl)-6-oxo-1H-pyrimidine-5-carboxylate has a molecular weight of 304.37 g/mol, XLogP of 2.73, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-ethylsulfanylphenyl)-6-oxo-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 12535811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).