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

C12H16N2O4S — CID 2110639

IUPAC[2-(2-methoxyethylamino)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate
SMILESCOCCNC(=O)COC(=O)c1cccnc1SC
InChIInChI=1S/C12H16N2O4S/c1-17-7-6-13-10(15)8-18-12(16)9-4-3-5-14-11(9)19-2/h3-5H,6-8H2,1-2H3,(H,13,15)
InChIKeyAQEWXAUROWLQRR-UHFFFAOYSA-N
MW284.34 g/mol
LogP0.72
Rot. Bonds7

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

[2-(2-methoxyethylamino)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate (PubChem CID 2110639) has the molecular formula C12H16N2O4S and a molecular weight of 284.34 g/mol. Its IUPAC name is [2-(2-methoxyethylamino)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate.

Molecular Properties

Compound Name[2-(2-methoxyethylamino)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate
PubChem CID2110639
Molecular FormulaC12H16N2O4S
Molecular Weight284.34 g/mol
Exact Mass284.08
IUPAC Name[2-(2-methoxyethylamino)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate
SMILESCOCCNC(=O)COC(=O)c1cccnc1SC
InChIInChI=1S/C12H16N2O4S/c1-17-7-6-13-10(15)8-18-12(16)9-4-3-5-14-11(9)19-2/h3-5H,6-8H2,1-2H3,(H,13,15)
InChIKeyAQEWXAUROWLQRR-UHFFFAOYSA-N
XLogP0.72
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.34
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(Dimethylamino)-2-oxoethyl 2-(methylthio)nicotinate
CID 2099420
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
{[(Thiophen-2-yl)methyl]carbamoyl}methyl 2-chloropyridine-3-carboxylate
CID 2417558
Methyl 2-[2-(6-chloropyridine-3-carbonyloxy)acetamido]acetate
CID 2423776
2-Oxo-2-[(propan-2-yl)amino]ethyl 2-(methylsulfanyl)pyridine-3-carboxylate
CID 2454114
[2-[(3-Carbamoylthiophen-2-yl)amino]-2-oxoethyl] 2-chloropyridine-3-carboxylate
CID 2527198
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-methylsulfanylpyridine-3-carboxylate
CID 2535430
L-Methionine, N-[[2-(methylthio)-3-pyridinyl]carbonyl]-, methyl ester
CID 2778550
[2-(3-Morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate
CID 4246418
[2-Oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 2-methylsulfanylpyridine-3-carboxylate
CID 4782020

Frequently Asked Questions

What is the IUPAC name of [2-(2-methoxyethylamino)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate?
The IUPAC name of [2-(2-methoxyethylamino)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate (CID 2110639) is [2-(2-methoxyethylamino)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate.
What is the SMILES notation for [2-(2-methoxyethylamino)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate?
The canonical SMILES for [2-(2-methoxyethylamino)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate is COCCNC(=O)COC(=O)c1cccnc1SC.
What is the InChIKey of [2-(2-methoxyethylamino)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate?
The InChIKey is AQEWXAUROWLQRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4S/c1-17-7-6-13-10(15)8-18-12(16)9-4-3-5-14-11(9)19-2/h3-5H,6-8H2,1-2H3,(H,13,15).
What are the key properties of [2-(2-methoxyethylamino)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate?
[2-(2-methoxyethylamino)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate has a molecular weight of 284.34 g/mol, XLogP of 0.72, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methoxyethylamino)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate is sourced from PubChem (CID 2110639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).