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

C14H14N2O3S — CID 12535810

IUPACethyl 2-(2-methylsulfanylphenyl)-6-oxo-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(-c2ccccc2SC)[nH]c1=O
InChIInChI=1S/C14H14N2O3S/c1-3-19-14(18)10-8-15-12(16-13(10)17)9-6-4-5-7-11(9)20-2/h4-8H,3H2,1-2H3,(H,15,16,17)
InChIKeySUJFHOCCPFSRSE-UHFFFAOYSA-N
MW290.34 g/mol
LogP2.34
Rot. Bonds4

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

ethyl 2-(2-methylsulfanylphenyl)-6-oxo-1H-pyrimidine-5-carboxylate (PubChem CID 12535810) has the molecular formula C14H14N2O3S and a molecular weight of 290.34 g/mol. Its IUPAC name is ethyl 2-(2-methylsulfanylphenyl)-6-oxo-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-(2-methylsulfanylphenyl)-6-oxo-1H-pyrimidine-5-carboxylate
PubChem CID12535810
Molecular FormulaC14H14N2O3S
Molecular Weight290.34 g/mol
Exact Mass290.07
IUPAC Nameethyl 2-(2-methylsulfanylphenyl)-6-oxo-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(-c2ccccc2SC)[nH]c1=O
InChIInChI=1S/C14H14N2O3S/c1-3-19-14(18)10-8-15-12(16-13(10)17)9-6-4-5-7-11(9)20-2/h4-8H,3H2,1-2H3,(H,15,16,17)
InChIKeySUJFHOCCPFSRSE-UHFFFAOYSA-N
XLogP2.34
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.34
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-methylsulfanylphenyl)-6-oxo-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-(2-methylsulfanylphenyl)-6-oxo-1H-pyrimidine-5-carboxylate (CID 12535810) is ethyl 2-(2-methylsulfanylphenyl)-6-oxo-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-(2-methylsulfanylphenyl)-6-oxo-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-(2-methylsulfanylphenyl)-6-oxo-1H-pyrimidine-5-carboxylate is CCOC(=O)c1cnc(-c2ccccc2SC)[nH]c1=O.
What is the InChIKey of ethyl 2-(2-methylsulfanylphenyl)-6-oxo-1H-pyrimidine-5-carboxylate?
The InChIKey is SUJFHOCCPFSRSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O3S/c1-3-19-14(18)10-8-15-12(16-13(10)17)9-6-4-5-7-11(9)20-2/h4-8H,3H2,1-2H3,(H,15,16,17).
What are the key properties of ethyl 2-(2-methylsulfanylphenyl)-6-oxo-1H-pyrimidine-5-carboxylate?
ethyl 2-(2-methylsulfanylphenyl)-6-oxo-1H-pyrimidine-5-carboxylate has a molecular weight of 290.34 g/mol, XLogP of 2.34, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-methylsulfanylphenyl)-6-oxo-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 12535810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).