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

C17H16Cl2N2O3S — CID 42978722

IUPAC[2-[1-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate
SMILESCSc1ncccc1C(=O)OCC(=O)NC(C)c1ccc(Cl)cc1Cl
InChIInChI=1S/C17H16Cl2N2O3S/c1-10(12-6-5-11(18)8-14(12)19)21-15(22)9-24-17(23)13-4-3-7-20-16(13)25-2/h3-8,10H,9H2,1-2H3,(H,21,22)
InChIKeyXTRXCRIOXAZHGW-UHFFFAOYSA-N
MW399.30 g/mol
LogP4.14
Rot. Bonds6

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

[2-[1-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate (PubChem CID 42978722) has the molecular formula C17H16Cl2N2O3S and a molecular weight of 399.30 g/mol. Its IUPAC name is [2-[1-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate.

Molecular Properties

Compound Name[2-[1-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate
PubChem CID42978722
Molecular FormulaC17H16Cl2N2O3S
Molecular Weight399.30 g/mol
Exact Mass398.03
IUPAC Name[2-[1-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate
SMILESCSc1ncccc1C(=O)OCC(=O)NC(C)c1ccc(Cl)cc1Cl
InChIInChI=1S/C17H16Cl2N2O3S/c1-10(12-6-5-11(18)8-14(12)19)21-15(22)9-24-17(23)13-4-3-7-20-16(13)25-2/h3-8,10H,9H2,1-2H3,(H,21,22)
InChIKeyXTRXCRIOXAZHGW-UHFFFAOYSA-N
XLogP4.14
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.30
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[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-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 2-(methanesulfonamido)benzoate
CID 41153767
[2-[1-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] 3-cyano-6-cyclopropyl-2-methylsulfanylpyridine-4-carboxylate
CID 46661994
[2-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 3-fluorobenzoate
CID 8612548
[2-[[(2R,3R)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate
CID 9343862
[2-[1-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate
CID 16529665
[2-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 4-methylbenzoate
CID 2506559
[2-[1-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] 2-(2-chlorophenoxy)acetate
CID 42978732
[2-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 2-(2-fluorophenyl)acetate
CID 8661329
2-[2-[1-(2,4-dichlorophenyl)ethylamino]-2-oxoethoxy]benzamide
CID 4884296
[2-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 3-(dimethylamino)benzoate
CID 2518897

Frequently Asked Questions

What is the IUPAC name of [2-[1-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate?
The IUPAC name of [2-[1-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate (CID 42978722) is [2-[1-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate.
What is the SMILES notation for [2-[1-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate?
The canonical SMILES for [2-[1-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate is CSc1ncccc1C(=O)OCC(=O)NC(C)c1ccc(Cl)cc1Cl.
What is the InChIKey of [2-[1-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate?
The InChIKey is XTRXCRIOXAZHGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16Cl2N2O3S/c1-10(12-6-5-11(18)8-14(12)19)21-15(22)9-24-17(23)13-4-3-7-20-16(13)25-2/h3-8,10H,9H2,1-2H3,(H,21,22).
What are the key properties of [2-[1-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate?
[2-[1-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate has a molecular weight of 399.30 g/mol, XLogP of 4.14, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate is sourced from PubChem (CID 42978722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).