[2-[1-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] 3-cyano-6-cyclopropyl-2-methylsulfanylpyridine-4-carboxylate

C21H19Cl2N3O3S — CID 46661994

IUPAC[2-[1-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] 3-cyano-6-cyclopropyl-2-methylsulfanylpyridine-4-carboxylate
SMILESCSc1nc(C2CC2)cc(C(=O)OCC(=O)NC(C)c2ccc(Cl)cc2Cl)c1C#N
InChIInChI=1S/C21H19Cl2N3O3S/c1-11(14-6-5-13(22)7-17(14)23)25-19(27)10-29-21(28)15-8-18(12-3-4-12)26-20(30-2)16(15)9-24/h5-8,11-12H,3-4,10H2,1-2H3,(H,25,27)
InChIKeyGDDANGWKGVCSMD-UHFFFAOYSA-N
MW464.37 g/mol
LogP4.89
Rot. Bonds7

About [2-[1-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] 3-cyano-6-cyclopropyl-2-methylsulfanylpyridine-4-carboxylate

[2-[1-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] 3-cyano-6-cyclopropyl-2-methylsulfanylpyridine-4-carboxylate (PubChem CID 46661994) has the molecular formula C21H19Cl2N3O3S and a molecular weight of 464.37 g/mol. Its IUPAC name is [2-[1-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] 3-cyano-6-cyclopropyl-2-methylsulfanylpyridine-4-carboxylate.

Molecular Properties

Compound Name[2-[1-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] 3-cyano-6-cyclopropyl-2-methylsulfanylpyridine-4-carboxylate
PubChem CID46661994
Molecular FormulaC21H19Cl2N3O3S
Molecular Weight464.37 g/mol
Exact Mass463.05
IUPAC Name[2-[1-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] 3-cyano-6-cyclopropyl-2-methylsulfanylpyridine-4-carboxylate
SMILESCSc1nc(C2CC2)cc(C(=O)OCC(=O)NC(C)c2ccc(Cl)cc2Cl)c1C#N
InChIInChI=1S/C21H19Cl2N3O3S/c1-11(14-6-5-13(22)7-17(14)23)25-19(27)10-29-21(28)15-8-18(12-3-4-12)26-20(30-2)16(15)9-24/h5-8,11-12H,3-4,10H2,1-2H3,(H,25,27)
InChIKeyGDDANGWKGVCSMD-UHFFFAOYSA-N
XLogP4.89
TPSA92.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.37
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-[1-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] 3-cyano-6-cyclopropyl-2-methylsulfanylpyridine-4-carboxylate with MolForge

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Related Compounds

[2-[1-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate
CID 42978722
[1-oxo-1-(propylamino)propan-2-yl] 3-cyano-6-cyclopropyl-2-methylsulfanylpyridine-4-carboxylate
CID 42894531
[2-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 2-chloropyridine-3-carboxylate
CID 2515658
[2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 2,6-difluorobenzoate
CID 2515584
[2-oxo-2-[3-(2-oxopyrrolidin-1-yl)anilino]ethyl] 3-cyano-6-cyclopropyl-2-methylsulfanylpyridine-4-carboxylate
CID 42120035
[2-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 4-methylbenzoate
CID 2506559
[2-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 2-(methanesulfonamido)benzoate
CID 41153767
[2-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 3-fluorobenzoate
CID 8612548
[2-oxo-2-[4-(phenylcarbamoyl)piperidin-1-yl]ethyl] 3-cyano-6-cyclopropyl-2-methylsulfanylpyridine-4-carboxylate
CID 42120239
[2-[1-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] 9-oxobicyclo[3.3.1]nonane-3-carboxylate
CID 42978790
[2-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] 5-chloro-2-fluorobenzoate
CID 8624870
[2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate
CID 7581784

Frequently Asked Questions

What is the IUPAC name of [2-[1-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] 3-cyano-6-cyclopropyl-2-methylsulfanylpyridine-4-carboxylate?
The IUPAC name of [2-[1-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] 3-cyano-6-cyclopropyl-2-methylsulfanylpyridine-4-carboxylate (CID 46661994) is [2-[1-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] 3-cyano-6-cyclopropyl-2-methylsulfanylpyridine-4-carboxylate.
What is the SMILES notation for [2-[1-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] 3-cyano-6-cyclopropyl-2-methylsulfanylpyridine-4-carboxylate?
The canonical SMILES for [2-[1-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] 3-cyano-6-cyclopropyl-2-methylsulfanylpyridine-4-carboxylate is CSc1nc(C2CC2)cc(C(=O)OCC(=O)NC(C)c2ccc(Cl)cc2Cl)c1C#N.
What is the InChIKey of [2-[1-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] 3-cyano-6-cyclopropyl-2-methylsulfanylpyridine-4-carboxylate?
The InChIKey is GDDANGWKGVCSMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl2N3O3S/c1-11(14-6-5-13(22)7-17(14)23)25-19(27)10-29-21(28)15-8-18(12-3-4-12)26-20(30-2)16(15)9-24/h5-8,11-12H,3-4,10H2,1-2H3,(H,25,27).
What are the key properties of [2-[1-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] 3-cyano-6-cyclopropyl-2-methylsulfanylpyridine-4-carboxylate?
[2-[1-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] 3-cyano-6-cyclopropyl-2-methylsulfanylpyridine-4-carboxylate has a molecular weight of 464.37 g/mol, XLogP of 4.89, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] 3-cyano-6-cyclopropyl-2-methylsulfanylpyridine-4-carboxylate is sourced from PubChem (CID 46661994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).