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

C17H18N2O3S — CID 3237589

IUPACethyl 2-[2-(N-methylanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylate
SMILESCCOC(=O)c1cccnc1SCC(=O)N(C)c1ccccc1
InChIInChI=1S/C17H18N2O3S/c1-3-22-17(21)14-10-7-11-18-16(14)23-12-15(20)19(2)13-8-5-4-6-9-13/h4-11H,3,12H2,1-2H3
InChIKeyUIEXSMKJLDKXCP-UHFFFAOYSA-N
MW330.41 g/mol
LogP3.01
Rot. Bonds6

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

ethyl 2-[2-(N-methylanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylate (PubChem CID 3237589) has the molecular formula C17H18N2O3S and a molecular weight of 330.41 g/mol. Its IUPAC name is ethyl 2-[2-(N-methylanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[2-(N-methylanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylate
PubChem CID3237589
Molecular FormulaC17H18N2O3S
Molecular Weight330.41 g/mol
Exact Mass330.10
IUPAC Nameethyl 2-[2-(N-methylanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylate
SMILESCCOC(=O)c1cccnc1SCC(=O)N(C)c1ccccc1
InChIInChI=1S/C17H18N2O3S/c1-3-22-17(21)14-10-7-11-18-16(14)23-12-15(20)19(2)13-8-5-4-6-9-13/h4-11H,3,12H2,1-2H3
InChIKeyUIEXSMKJLDKXCP-UHFFFAOYSA-N
XLogP3.01
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(Propylthio)nicotinic acid
CID 2774526
2-(Pentylthio)nicotinic acid
CID 2774528
2-[(2-Phenylethyl)thio]nicotinic acid
CID 888706
methyl 2-[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]sulfanylpyridine-3-carboxylate
CID 118175279
[2-Oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-methylsulfanylpyridine-3-carboxylate
CID 2097881
2-(Phenylthio)-3-pyridinecarboxylic acid
CID 725029
2-(Ethylthio)nicotinic acid
CID 591734
3-Pyridinecarboxylic acid, 2-[(phenylmethyl)thio]-
CID 757779
Methyl 6-(benzylsulfanyl)nicotinate
CID 902001
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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(N-methylanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylate?
The IUPAC name of ethyl 2-[2-(N-methylanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylate (CID 3237589) is ethyl 2-[2-(N-methylanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylate.
What is the SMILES notation for ethyl 2-[2-(N-methylanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylate?
The canonical SMILES for ethyl 2-[2-(N-methylanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylate is CCOC(=O)c1cccnc1SCC(=O)N(C)c1ccccc1.
What is the InChIKey of ethyl 2-[2-(N-methylanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylate?
The InChIKey is UIEXSMKJLDKXCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O3S/c1-3-22-17(21)14-10-7-11-18-16(14)23-12-15(20)19(2)13-8-5-4-6-9-13/h4-11H,3,12H2,1-2H3.
What are the key properties of ethyl 2-[2-(N-methylanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylate?
ethyl 2-[2-(N-methylanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylate has a molecular weight of 330.41 g/mol, XLogP of 3.01, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(N-methylanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylate is sourced from PubChem (CID 3237589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).