[2-(benzylamino)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate

C16H16N2O3S — CID 2338278

IUPAC[2-(benzylamino)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate
SMILESCSc1ncccc1C(=O)OCC(=O)NCc1ccccc1
InChIInChI=1S/C16H16N2O3S/c1-22-15-13(8-5-9-17-15)16(20)21-11-14(19)18-10-12-6-3-2-4-7-12/h2-9H,10-11H2,1H3,(H,18,19)
InChIKeyHRPILURSCZDQJW-UHFFFAOYSA-N
MW316.38 g/mol
LogP2.28
Rot. Bonds6

About [2-(benzylamino)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate

[2-(benzylamino)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate (PubChem CID 2338278) has the molecular formula C16H16N2O3S and a molecular weight of 316.38 g/mol. Its IUPAC name is [2-(benzylamino)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate.

Molecular Properties

Compound Name[2-(benzylamino)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate
PubChem CID2338278
Molecular FormulaC16H16N2O3S
Molecular Weight316.38 g/mol
Exact Mass316.09
IUPAC Name[2-(benzylamino)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate
SMILESCSc1ncccc1C(=O)OCC(=O)NCc1ccccc1
InChIInChI=1S/C16H16N2O3S/c1-22-15-13(8-5-9-17-15)16(20)21-11-14(19)18-10-12-6-3-2-4-7-12/h2-9H,10-11H2,1H3,(H,18,19)
InChIKeyHRPILURSCZDQJW-UHFFFAOYSA-N
XLogP2.28
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(4-Methylanilino)-2-oxoethyl] pyridine-3-carboxylate
CID 847689
Methyl 6-(benzylsulfanyl)nicotinate
CID 902001
{[(4-Fluorophenyl)methyl]carbamoyl}methyl 2-chloropyridine-3-carboxylate
CID 2099259
2-(Dimethylamino)-2-oxoethyl 2-(methylthio)nicotinate
CID 2099420
2-((2-Methoxyethyl)amino)-2-oxoethyl 2-(methylthio)nicotinate
CID 2110639
2-(Cyclopropylamino)-2-oxoethyl 2-(methylthio)nicotinate
CID 2365800
(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-[(propan-2-yl)amino]ethyl 2-(methylsulfanyl)pyridine-3-carboxylate
CID 2454114
[2-[1-(2-Methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate
CID 2571237
[(4-Phenylbutan-2-yl)carbamoyl]methyl 2-chloropyridine-3-carboxylate
CID 4142818
[2-(3-Morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate
CID 4246418

Frequently Asked Questions

What is the IUPAC name of [2-(benzylamino)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate?
The IUPAC name of [2-(benzylamino)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate (CID 2338278) is [2-(benzylamino)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate.
What is the SMILES notation for [2-(benzylamino)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate?
The canonical SMILES for [2-(benzylamino)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate is CSc1ncccc1C(=O)OCC(=O)NCc1ccccc1.
What is the InChIKey of [2-(benzylamino)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate?
The InChIKey is HRPILURSCZDQJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O3S/c1-22-15-13(8-5-9-17-15)16(20)21-11-14(19)18-10-12-6-3-2-4-7-12/h2-9H,10-11H2,1H3,(H,18,19).
What are the key properties of [2-(benzylamino)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate?
[2-(benzylamino)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate has a molecular weight of 316.38 g/mol, XLogP of 2.28, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(benzylamino)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate is sourced from PubChem (CID 2338278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).