ethyl 2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]pyridine-3-carboxylate

C17H15N3O3S — CID 3242861

IUPACethyl 2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cccnc1SCc1cc(=O)n2ccccc2n1
InChIInChI=1S/C17H15N3O3S/c1-2-23-17(22)13-6-5-8-18-16(13)24-11-12-10-15(21)20-9-4-3-7-14(20)19-12/h3-10H,2,11H2,1H3
InChIKeyXGSXQIKWTMLNOB-UHFFFAOYSA-N
MW341.39 g/mol
LogP2.56
Rot. Bonds5

About ethyl 2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]pyridine-3-carboxylate

ethyl 2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]pyridine-3-carboxylate (PubChem CID 3242861) has the molecular formula C17H15N3O3S and a molecular weight of 341.39 g/mol. Its IUPAC name is ethyl 2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]pyridine-3-carboxylate
PubChem CID3242861
Molecular FormulaC17H15N3O3S
Molecular Weight341.39 g/mol
Exact Mass341.08
IUPAC Nameethyl 2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cccnc1SCc1cc(=O)n2ccccc2n1
InChIInChI=1S/C17H15N3O3S/c1-2-23-17(22)13-6-5-8-18-16(13)24-11-12-10-15(21)20-9-4-3-7-14(20)19-12/h3-10H,2,11H2,1H3
InChIKeyXGSXQIKWTMLNOB-UHFFFAOYSA-N
XLogP2.56
TPSA73.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.39
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]pyridine-3-carboxylate with MolForge

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Related Compounds

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2-(Cyclopropylamino)-2-oxoethyl 2-(methylthio)nicotinate
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2-(Cyclohexyl(ethyl)amino)-2-oxoethyl 2-(methylthio)nicotinate
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2-Oxo-2-[(propan-2-yl)amino]ethyl 2-(methylsulfanyl)pyridine-3-carboxylate
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2-[2-[Cyclohexyl(ethyl)amino]-2-oxoethyl]sulfanylpyridine-3-carboxylic acid
CID 2471366
Ethyl 4-methyl-6-{[2-(methylsulfanyl)pyridine-3-carbonyloxy]methyl}-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 4875653
ethyl 4-[(4-oxo-4H-pyrido[3,2-e][1,3]thiazin-2-yl)amino]benzoate
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[2-(Cyclohexylamino)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate
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[(1,1-Dioxo-1lambda6-thiolan-3-yl)(ethyl)carbamoyl]methyl 2-(methylsulfanyl)pyridine-3-carboxylate
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Ethyl 2-({2-[methyl(phenyl)amino]-2-oxoethyl}thio)nicotinate
CID 3237589

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]pyridine-3-carboxylate?
The IUPAC name of ethyl 2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]pyridine-3-carboxylate (CID 3242861) is ethyl 2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]pyridine-3-carboxylate?
The canonical SMILES for ethyl 2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]pyridine-3-carboxylate is CCOC(=O)c1cccnc1SCc1cc(=O)n2ccccc2n1.
What is the InChIKey of ethyl 2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]pyridine-3-carboxylate?
The InChIKey is XGSXQIKWTMLNOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O3S/c1-2-23-17(22)13-6-5-8-18-16(13)24-11-12-10-15(21)20-9-4-3-7-14(20)19-12/h3-10H,2,11H2,1H3.
What are the key properties of ethyl 2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]pyridine-3-carboxylate?
ethyl 2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]pyridine-3-carboxylate has a molecular weight of 341.39 g/mol, XLogP of 2.56, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]pyridine-3-carboxylate is sourced from PubChem (CID 3242861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).