ethyl 3-(4-chloro-2-methylsulfanylpyrimidin-5-yl)-3-oxopropanoate

C10H11ClN2O3S — CID 11086989

IUPACethyl 3-(4-chloro-2-methylsulfanylpyrimidin-5-yl)-3-oxopropanoate
SMILESCCOC(=O)CC(=O)c1cnc(SC)nc1Cl
InChIInChI=1S/C10H11ClN2O3S/c1-3-16-8(15)4-7(14)6-5-12-10(17-2)13-9(6)11/h5H,3-4H2,1-2H3
InChIKeyLAFAOBQCPXEUBK-UHFFFAOYSA-N
MW274.73 g/mol
LogP1.99
Rot. Bonds5

About ethyl 3-(4-chloro-2-methylsulfanylpyrimidin-5-yl)-3-oxopropanoate

ethyl 3-(4-chloro-2-methylsulfanylpyrimidin-5-yl)-3-oxopropanoate (PubChem CID 11086989) has the molecular formula C10H11ClN2O3S and a molecular weight of 274.73 g/mol. Its IUPAC name is ethyl 3-(4-chloro-2-methylsulfanylpyrimidin-5-yl)-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-(4-chloro-2-methylsulfanylpyrimidin-5-yl)-3-oxopropanoate
PubChem CID11086989
Molecular FormulaC10H11ClN2O3S
Molecular Weight274.73 g/mol
Exact Mass274.02
IUPAC Nameethyl 3-(4-chloro-2-methylsulfanylpyrimidin-5-yl)-3-oxopropanoate
SMILESCCOC(=O)CC(=O)c1cnc(SC)nc1Cl
InChIInChI=1S/C10H11ClN2O3S/c1-3-16-8(15)4-7(14)6-5-12-10(17-2)13-9(6)11/h5H,3-4H2,1-2H3
InChIKeyLAFAOBQCPXEUBK-UHFFFAOYSA-N
XLogP1.99
TPSA69.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.73
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-chloro-2-methylsulfanylpyrimidin-5-yl)-3-oxopropanoate?
The IUPAC name of ethyl 3-(4-chloro-2-methylsulfanylpyrimidin-5-yl)-3-oxopropanoate (CID 11086989) is ethyl 3-(4-chloro-2-methylsulfanylpyrimidin-5-yl)-3-oxopropanoate.
What is the SMILES notation for ethyl 3-(4-chloro-2-methylsulfanylpyrimidin-5-yl)-3-oxopropanoate?
The canonical SMILES for ethyl 3-(4-chloro-2-methylsulfanylpyrimidin-5-yl)-3-oxopropanoate is CCOC(=O)CC(=O)c1cnc(SC)nc1Cl.
What is the InChIKey of ethyl 3-(4-chloro-2-methylsulfanylpyrimidin-5-yl)-3-oxopropanoate?
The InChIKey is LAFAOBQCPXEUBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClN2O3S/c1-3-16-8(15)4-7(14)6-5-12-10(17-2)13-9(6)11/h5H,3-4H2,1-2H3.
What are the key properties of ethyl 3-(4-chloro-2-methylsulfanylpyrimidin-5-yl)-3-oxopropanoate?
ethyl 3-(4-chloro-2-methylsulfanylpyrimidin-5-yl)-3-oxopropanoate has a molecular weight of 274.73 g/mol, XLogP of 1.99, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-chloro-2-methylsulfanylpyrimidin-5-yl)-3-oxopropanoate is sourced from PubChem (CID 11086989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).