[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 4-(4-methylsulfanylphenyl)-4-oxobutanoate

C20H17ClN2O4S — CID 7829250

IUPAC[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 4-(4-methylsulfanylphenyl)-4-oxobutanoate
SMILESCSc1ccc(C(=O)CCC(=O)OCC(=O)Nc2cc(Cl)ccc2C#N)cc1
InChIInChI=1S/C20H17ClN2O4S/c1-28-16-6-3-13(4-7-16)18(24)8-9-20(26)27-12-19(25)23-17-10-15(21)5-2-14(17)11-22/h2-7,10H,8-9,12H2,1H3,(H,23,25)
InChIKeyNDPJGZUAEGSZLK-UHFFFAOYSA-N
MW416.89 g/mol
LogP4.08
Rot. Bonds8

About [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 4-(4-methylsulfanylphenyl)-4-oxobutanoate

[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 4-(4-methylsulfanylphenyl)-4-oxobutanoate (PubChem CID 7829250) has the molecular formula C20H17ClN2O4S and a molecular weight of 416.89 g/mol. Its IUPAC name is [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 4-(4-methylsulfanylphenyl)-4-oxobutanoate.

Molecular Properties

Compound Name[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 4-(4-methylsulfanylphenyl)-4-oxobutanoate
PubChem CID7829250
Molecular FormulaC20H17ClN2O4S
Molecular Weight416.89 g/mol
Exact Mass416.06
IUPAC Name[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 4-(4-methylsulfanylphenyl)-4-oxobutanoate
SMILESCSc1ccc(C(=O)CCC(=O)OCC(=O)Nc2cc(Cl)ccc2C#N)cc1
InChIInChI=1S/C20H17ClN2O4S/c1-28-16-6-3-13(4-7-16)18(24)8-9-20(26)27-12-19(25)23-17-10-15(21)5-2-14(17)11-22/h2-7,10H,8-9,12H2,1H3,(H,23,25)
InChIKeyNDPJGZUAEGSZLK-UHFFFAOYSA-N
XLogP4.08
TPSA96.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.89
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(2-chloroanilino)-2-oxoethyl] 4-(4-methylsulfanylphenyl)-4-oxobutanoate
CID 7829243
[2-(2-chloro-4-methylanilino)-2-oxoethyl] 4-(4-methylsulfanylphenyl)-4-oxobutanoate
CID 7829271
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2-ethoxyacetate
CID 2564022
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 3-phenylpropanoate
CID 4801753
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] (2R)-2-(4-chlorophenyl)sulfanylpropanoate
CID 7821141
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2-(2,5-dimethylphenyl)sulfanylacetate
CID 7788661
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] cyclopropanecarboxylate
CID 2352785
[2-(3,4-dimethylanilino)-2-oxoethyl] 4-(4-methylsulfanylphenyl)-4-oxobutanoate
CID 7829227
[2-(1,2-oxazol-3-ylamino)-2-oxoethyl] 4-(4-methylsulfanylphenyl)-4-oxobutanoate
CID 16601384
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate
CID 7967515
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium
CID 2699474
[2-(5-chloro-2-methylanilino)-2-oxoethyl] 4-methylsulfanylbenzoate
CID 8507889

Frequently Asked Questions

What is the IUPAC name of [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 4-(4-methylsulfanylphenyl)-4-oxobutanoate?
The IUPAC name of [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 4-(4-methylsulfanylphenyl)-4-oxobutanoate (CID 7829250) is [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 4-(4-methylsulfanylphenyl)-4-oxobutanoate.
What is the SMILES notation for [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 4-(4-methylsulfanylphenyl)-4-oxobutanoate?
The canonical SMILES for [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 4-(4-methylsulfanylphenyl)-4-oxobutanoate is CSc1ccc(C(=O)CCC(=O)OCC(=O)Nc2cc(Cl)ccc2C#N)cc1.
What is the InChIKey of [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 4-(4-methylsulfanylphenyl)-4-oxobutanoate?
The InChIKey is NDPJGZUAEGSZLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN2O4S/c1-28-16-6-3-13(4-7-16)18(24)8-9-20(26)27-12-19(25)23-17-10-15(21)5-2-14(17)11-22/h2-7,10H,8-9,12H2,1H3,(H,23,25).
What are the key properties of [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 4-(4-methylsulfanylphenyl)-4-oxobutanoate?
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 4-(4-methylsulfanylphenyl)-4-oxobutanoate has a molecular weight of 416.89 g/mol, XLogP of 4.08, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 4-(4-methylsulfanylphenyl)-4-oxobutanoate is sourced from PubChem (CID 7829250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).