[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate

C14H12ClN3O3S — CID 2587834

IUPAC[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate
SMILESCSc1ncccc1C(=O)OCC(=O)Nc1ccc(Cl)cn1
InChIInChI=1S/C14H12ClN3O3S/c1-22-13-10(3-2-6-16-13)14(20)21-8-12(19)18-11-5-4-9(15)7-17-11/h2-7H,8H2,1H3,(H,17,18,19)
InChIKeyOZDCLJOHEZBQNJ-UHFFFAOYSA-N
MW337.79 g/mol
LogP2.65
Rot. Bonds5

About [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate

[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate (PubChem CID 2587834) has the molecular formula C14H12ClN3O3S and a molecular weight of 337.79 g/mol. Its IUPAC name is [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate.

Molecular Properties

Compound Name[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate
PubChem CID2587834
Molecular FormulaC14H12ClN3O3S
Molecular Weight337.79 g/mol
Exact Mass337.03
IUPAC Name[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate
SMILESCSc1ncccc1C(=O)OCC(=O)Nc1ccc(Cl)cn1
InChIInChI=1S/C14H12ClN3O3S/c1-22-13-10(3-2-6-16-13)14(20)21-8-12(19)18-11-5-4-9(15)7-17-11/h2-7H,8H2,1H3,(H,17,18,19)
InChIKeyOZDCLJOHEZBQNJ-UHFFFAOYSA-N
XLogP2.65
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.79
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[(5-Chloropyridin-2-yl)amino]-2-oxoethyl] 2-ethoxypyridine-3-carboxylate
CID 2545117
[2-[(5-Chloropyridin-2-yl)amino]-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 2586435
[1-[(5-Chloropyridin-2-yl)amino]-1-oxopropan-2-yl] 3-methylthiophene-2-carboxylate
CID 4784328
[(4-Phenyl-1,3-thiazol-2-yl)carbamoyl]methyl 2-chloropyridine-3-carboxylate
CID 2361839
[2-[(3,5-Dichloro-4-methyl-2-pyridinyl)amino]-2-oxoethyl] pyridine-4-carboxylate
CID 2625986
[2-[(3,5-Dichloro-4-methyl-2-pyridinyl)amino]-2-oxoethyl] thiophene-2-carboxylate
CID 4258505
[2-[(5-Chloropyridin-2-yl)amino]-2-oxoethyl] thiophene-2-carboxylate
CID 2587025
[2-[(3,5-Dichloro-6-methylpyridin-2-yl)amino]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate
CID 8109567
[(3,5-Dichloropyridin-2-yl)carbamoyl]methyl 6-chloropyridine-3-carboxylate
CID 2373983
Ethyl 5-chloro-6-(4-(thiophen-2-ylcarbamoyl)piperazin-1-yl)nicotinate
CID 24750719
2-(3-Allylureido)-2-oxoethyl 2-(methylthio)nicotinate
CID 2079481
2-(3-Isopentylureido)-2-oxoethyl 2-(methylthio)nicotinate
CID 2128137

Frequently Asked Questions

What is the IUPAC name of [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate?
The IUPAC name of [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate (CID 2587834) is [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate.
What is the SMILES notation for [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate?
The canonical SMILES for [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate is CSc1ncccc1C(=O)OCC(=O)Nc1ccc(Cl)cn1.
What is the InChIKey of [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate?
The InChIKey is OZDCLJOHEZBQNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN3O3S/c1-22-13-10(3-2-6-16-13)14(20)21-8-12(19)18-11-5-4-9(15)7-17-11/h2-7H,8H2,1H3,(H,17,18,19).
What are the key properties of [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate?
[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate has a molecular weight of 337.79 g/mol, XLogP of 2.65, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate is sourced from PubChem (CID 2587834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).