[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-methylsulfanylpyridine-3-carboxylate

C16H18N2O3S — CID 2097881

IUPAC[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-methylsulfanylpyridine-3-carboxylate
SMILESCSc1ncccc1C(=O)OCC(=O)c1cc(C)n(C)c1C
InChIInChI=1S/C16H18N2O3S/c1-10-8-13(11(2)18(10)3)14(19)9-21-16(20)12-6-5-7-17-15(12)22-4/h5-8H,9H2,1-4H3
InChIKeyYCOIZTLERANSIN-UHFFFAOYSA-N
MW318.40 g/mol
LogP2.80
Rot. Bonds5

About [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-methylsulfanylpyridine-3-carboxylate

[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-methylsulfanylpyridine-3-carboxylate (PubChem CID 2097881) has the molecular formula C16H18N2O3S and a molecular weight of 318.40 g/mol. Its IUPAC name is [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-methylsulfanylpyridine-3-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-methylsulfanylpyridine-3-carboxylate
PubChem CID2097881
Molecular FormulaC16H18N2O3S
Molecular Weight318.40 g/mol
Exact Mass318.10
IUPAC Name[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-methylsulfanylpyridine-3-carboxylate
SMILESCSc1ncccc1C(=O)OCC(=O)c1cc(C)n(C)c1C
InChIInChI=1S/C16H18N2O3S/c1-10-8-13(11(2)18(10)3)14(19)9-21-16(20)12-6-5-7-17-15(12)22-4/h5-8H,9H2,1-4H3
InChIKeyYCOIZTLERANSIN-UHFFFAOYSA-N
XLogP2.80
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-Oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-chloropyridine-3-carboxylate
CID 2097500
2-(Dimethylamino)-2-oxoethyl 2-(methylthio)nicotinate
CID 2099420
(3,3-Dimethyl-2-oxobutyl) 2-methylsulfanylpyridine-3-carboxylate
CID 2381986
2-(Cyclohexyl(ethyl)amino)-2-oxoethyl 2-(methylthio)nicotinate
CID 2384821
[2-Oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 3-methylthiophene-2-carboxylate
CID 2443422
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-methylsulfanylpyridine-3-carboxylate
CID 2535430
[2-[1-(2-Methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate
CID 2571237
[2-(5-Methylthiophen-2-yl)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate
CID 8373720
2-(5-Bromothiophen-2-yl)-2-oxoethyl 2-(methylthio)nicotinate
CID 2336320
[2-[1-[2-(4-Fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] pyridine-4-carboxylate
CID 2408194
Methyl 4-[2,5-dimethyl-3-[2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetyl]pyrrol-1-yl]benzoate
CID 2411794
(2-Fluorophenyl)methyl 2-methylsulfanylpyridine-3-carboxylate
CID 2417716

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-methylsulfanylpyridine-3-carboxylate?
The IUPAC name of [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-methylsulfanylpyridine-3-carboxylate (CID 2097881) is [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-methylsulfanylpyridine-3-carboxylate.
What is the SMILES notation for [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-methylsulfanylpyridine-3-carboxylate?
The canonical SMILES for [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-methylsulfanylpyridine-3-carboxylate is CSc1ncccc1C(=O)OCC(=O)c1cc(C)n(C)c1C.
What is the InChIKey of [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-methylsulfanylpyridine-3-carboxylate?
The InChIKey is YCOIZTLERANSIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3S/c1-10-8-13(11(2)18(10)3)14(19)9-21-16(20)12-6-5-7-17-15(12)22-4/h5-8H,9H2,1-4H3.
What are the key properties of [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-methylsulfanylpyridine-3-carboxylate?
[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-methylsulfanylpyridine-3-carboxylate has a molecular weight of 318.40 g/mol, XLogP of 2.80, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-methylsulfanylpyridine-3-carboxylate is sourced from PubChem (CID 2097881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).