[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 4-(4-methylphenyl)-4-oxobutanoate

C21H20N2O4S — CID 9440091

IUPAC[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 4-(4-methylphenyl)-4-oxobutanoate
SMILESCc1ccc(C(=O)CCC(=O)OCC(=O)Nc2ccccc2SCC#N)cc1
InChIInChI=1S/C21H20N2O4S/c1-15-6-8-16(9-7-15)18(24)10-11-21(26)27-14-20(25)23-17-4-2-3-5-19(17)28-13-12-22/h2-9H,10-11,13-14H2,1H3,(H,23,25)
InChIKeyKHJRGQQGLMRHKR-UHFFFAOYSA-N
MW396.47 g/mol
LogP3.76
Rot. Bonds9

About [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 4-(4-methylphenyl)-4-oxobutanoate

[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 4-(4-methylphenyl)-4-oxobutanoate (PubChem CID 9440091) has the molecular formula C21H20N2O4S and a molecular weight of 396.47 g/mol. Its IUPAC name is [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 4-(4-methylphenyl)-4-oxobutanoate.

Molecular Properties

Compound Name[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 4-(4-methylphenyl)-4-oxobutanoate
PubChem CID9440091
Molecular FormulaC21H20N2O4S
Molecular Weight396.47 g/mol
Exact Mass396.11
IUPAC Name[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 4-(4-methylphenyl)-4-oxobutanoate
SMILESCc1ccc(C(=O)CCC(=O)OCC(=O)Nc2ccccc2SCC#N)cc1
InChIInChI=1S/C21H20N2O4S/c1-15-6-8-16(9-7-15)18(24)10-11-21(26)27-14-20(25)23-17-4-2-3-5-19(17)28-13-12-22/h2-9H,10-11,13-14H2,1H3,(H,23,25)
InChIKeyKHJRGQQGLMRHKR-UHFFFAOYSA-N
XLogP3.76
TPSA96.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(2-Methylsulfanylanilino)-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate
CID 2368139
[2-(4-Acetylanilino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
CID 3949499
[2-(2-Methylanilino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
CID 7800079
[2-(4-Carbamoylanilino)-2-oxoethyl] 3-phenylsulfanylpropanoate
CID 2096345
[2-(2-Methylsulfanylanilino)-2-oxoethyl] 3-phenylpropanoate
CID 2392760
[2-(3-Acetylanilino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
CID 2089610
[2-(2,4-Dimethylanilino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
CID 2430393
[2-(2,5-Dimethylanilino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
CID 2431169
[2-(4-Carbamoylanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate
CID 2583621
[2-(2,6-Dimethylanilino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
CID 2366240
[2-(4-Methylanilino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
CID 2428733
[2-Oxo-2-(4-propan-2-ylanilino)ethyl] 4-oxo-4-thiophen-2-ylbutanoate
CID 2430376

Frequently Asked Questions

What is the IUPAC name of [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 4-(4-methylphenyl)-4-oxobutanoate?
The IUPAC name of [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 4-(4-methylphenyl)-4-oxobutanoate (CID 9440091) is [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 4-(4-methylphenyl)-4-oxobutanoate.
What is the SMILES notation for [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 4-(4-methylphenyl)-4-oxobutanoate?
The canonical SMILES for [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 4-(4-methylphenyl)-4-oxobutanoate is Cc1ccc(C(=O)CCC(=O)OCC(=O)Nc2ccccc2SCC#N)cc1.
What is the InChIKey of [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 4-(4-methylphenyl)-4-oxobutanoate?
The InChIKey is KHJRGQQGLMRHKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O4S/c1-15-6-8-16(9-7-15)18(24)10-11-21(26)27-14-20(25)23-17-4-2-3-5-19(17)28-13-12-22/h2-9H,10-11,13-14H2,1H3,(H,23,25).
What are the key properties of [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 4-(4-methylphenyl)-4-oxobutanoate?
[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 4-(4-methylphenyl)-4-oxobutanoate has a molecular weight of 396.47 g/mol, XLogP of 3.76, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 4-(4-methylphenyl)-4-oxobutanoate is sourced from PubChem (CID 9440091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).