[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-(4-methylphenyl)sulfanylacetate

C20H20N2O3S — CID 25162897

IUPAC[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-(4-methylphenyl)sulfanylacetate
SMILESCc1ccc(SCC(=O)OCC(=O)N(CCC#N)c2ccccc2)cc1
InChIInChI=1S/C20H20N2O3S/c1-16-8-10-18(11-9-16)26-15-20(24)25-14-19(23)22(13-5-12-21)17-6-3-2-4-7-17/h2-4,6-11H,5,13-15H2,1H3
InChIKeyYJPKSHUXMKZTGU-UHFFFAOYSA-N
MW368.46 g/mol
LogP3.58
Rot. Bonds8

About [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-(4-methylphenyl)sulfanylacetate

[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-(4-methylphenyl)sulfanylacetate (PubChem CID 25162897) has the molecular formula C20H20N2O3S and a molecular weight of 368.46 g/mol. Its IUPAC name is [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-(4-methylphenyl)sulfanylacetate.

Molecular Properties

Compound Name[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-(4-methylphenyl)sulfanylacetate
PubChem CID25162897
Molecular FormulaC20H20N2O3S
Molecular Weight368.46 g/mol
Exact Mass368.12
IUPAC Name[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-(4-methylphenyl)sulfanylacetate
SMILESCc1ccc(SCC(=O)OCC(=O)N(CCC#N)c2ccccc2)cc1
InChIInChI=1S/C20H20N2O3S/c1-16-8-10-18(11-9-16)26-15-20(24)25-14-19(23)22(13-5-12-21)17-6-3-2-4-7-17/h2-4,6-11H,5,13-15H2,1H3
InChIKeyYJPKSHUXMKZTGU-UHFFFAOYSA-N
XLogP3.58
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-(4-methylphenyl)sulfanylacetate?
The IUPAC name of [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-(4-methylphenyl)sulfanylacetate (CID 25162897) is [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-(4-methylphenyl)sulfanylacetate.
What is the SMILES notation for [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-(4-methylphenyl)sulfanylacetate?
The canonical SMILES for [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-(4-methylphenyl)sulfanylacetate is Cc1ccc(SCC(=O)OCC(=O)N(CCC#N)c2ccccc2)cc1.
What is the InChIKey of [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-(4-methylphenyl)sulfanylacetate?
The InChIKey is YJPKSHUXMKZTGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O3S/c1-16-8-10-18(11-9-16)26-15-20(24)25-14-19(23)22(13-5-12-21)17-6-3-2-4-7-17/h2-4,6-11H,5,13-15H2,1H3.
What are the key properties of [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-(4-methylphenyl)sulfanylacetate?
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-(4-methylphenyl)sulfanylacetate has a molecular weight of 368.46 g/mol, XLogP of 3.58, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-(4-methylphenyl)sulfanylacetate is sourced from PubChem (CID 25162897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).