propan-2-yl 2-[2-(N-ethyl-3-methylanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylate

C20H24N2O3S — CID 3520898

IUPACpropan-2-yl 2-[2-(N-ethyl-3-methylanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylate
SMILESCCN(C(=O)CSc1ncccc1C(=O)OC(C)C)c1cccc(C)c1
InChIInChI=1S/C20H24N2O3S/c1-5-22(16-9-6-8-15(4)12-16)18(23)13-26-19-17(10-7-11-21-19)20(24)25-14(2)3/h6-12,14H,5,13H2,1-4H3
InChIKeyUKPIGHAZWKACNG-UHFFFAOYSA-N
MW372.49 g/mol
LogP4.10
Rot. Bonds7

About propan-2-yl 2-[2-(N-ethyl-3-methylanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylate

propan-2-yl 2-[2-(N-ethyl-3-methylanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylate (PubChem CID 3520898) has the molecular formula C20H24N2O3S and a molecular weight of 372.49 g/mol. Its IUPAC name is propan-2-yl 2-[2-(N-ethyl-3-methylanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 2-[2-(N-ethyl-3-methylanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylate
PubChem CID3520898
Molecular FormulaC20H24N2O3S
Molecular Weight372.49 g/mol
Exact Mass372.15
IUPAC Namepropan-2-yl 2-[2-(N-ethyl-3-methylanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylate
SMILESCCN(C(=O)CSc1ncccc1C(=O)OC(C)C)c1cccc(C)c1
InChIInChI=1S/C20H24N2O3S/c1-5-22(16-9-6-8-15(4)12-16)18(23)13-26-19-17(10-7-11-21-19)20(24)25-14(2)3/h6-12,14H,5,13H2,1-4H3
InChIKeyUKPIGHAZWKACNG-UHFFFAOYSA-N
XLogP4.10
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.49
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-Oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-methylsulfanylpyridine-3-carboxylate
CID 2097881
3-Pyridinecarboxylic acid, 2-[(phenylmethyl)thio]-
CID 757779
Methyl 6-(benzylsulfanyl)nicotinate
CID 902001
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
(4-Nitrophenyl)methyl 2-methylsulfanylpyridine-3-carboxylate
CID 2427957
2-Oxo-2-[(propan-2-yl)amino]ethyl 2-(methylsulfanyl)pyridine-3-carboxylate
CID 2454114
2-[2-[Cyclohexyl(ethyl)amino]-2-oxoethyl]sulfanylpyridine-3-carboxylic acid
CID 2471366
[2-Oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 2-methylsulfanylpyridine-3-carboxylate
CID 4782020
Ethyl 4-methyl-6-{[2-(methylsulfanyl)pyridine-3-carbonyloxy]methyl}-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 4875653
2-{[2,5-Dioxo-1-(1-phenylethyl)-3-pyrrolidinyl]thio}nicotinic acid
CID 2976313

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[2-(N-ethyl-3-methylanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylate?
The IUPAC name of propan-2-yl 2-[2-(N-ethyl-3-methylanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylate (CID 3520898) is propan-2-yl 2-[2-(N-ethyl-3-methylanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylate.
What is the SMILES notation for propan-2-yl 2-[2-(N-ethyl-3-methylanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylate?
The canonical SMILES for propan-2-yl 2-[2-(N-ethyl-3-methylanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylate is CCN(C(=O)CSc1ncccc1C(=O)OC(C)C)c1cccc(C)c1.
What is the InChIKey of propan-2-yl 2-[2-(N-ethyl-3-methylanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylate?
The InChIKey is UKPIGHAZWKACNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O3S/c1-5-22(16-9-6-8-15(4)12-16)18(23)13-26-19-17(10-7-11-21-19)20(24)25-14(2)3/h6-12,14H,5,13H2,1-4H3.
What are the key properties of propan-2-yl 2-[2-(N-ethyl-3-methylanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylate?
propan-2-yl 2-[2-(N-ethyl-3-methylanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylate has a molecular weight of 372.49 g/mol, XLogP of 4.10, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[2-(N-ethyl-3-methylanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylate is sourced from PubChem (CID 3520898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).