[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-(3,4-dimethylphenyl)sulfanylacetate

C21H22N2O3S — CID 24980993

IUPAC[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-(3,4-dimethylphenyl)sulfanylacetate
SMILESCc1ccc(SCC(=O)OCC(=O)N(CCC#N)c2ccccc2)cc1C
InChIInChI=1S/C21H22N2O3S/c1-16-9-10-19(13-17(16)2)27-15-21(25)26-14-20(24)23(12-6-11-22)18-7-4-3-5-8-18/h3-5,7-10,13H,6,12,14-15H2,1-2H3
InChIKeyABDBPMWFRYWFRE-UHFFFAOYSA-N
MW382.49 g/mol
LogP3.89
Rot. Bonds8

About [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-(3,4-dimethylphenyl)sulfanylacetate

[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-(3,4-dimethylphenyl)sulfanylacetate (PubChem CID 24980993) has the molecular formula C21H22N2O3S and a molecular weight of 382.49 g/mol. Its IUPAC name is [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-(3,4-dimethylphenyl)sulfanylacetate.

Molecular Properties

Compound Name[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-(3,4-dimethylphenyl)sulfanylacetate
PubChem CID24980993
Molecular FormulaC21H22N2O3S
Molecular Weight382.49 g/mol
Exact Mass382.14
IUPAC Name[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-(3,4-dimethylphenyl)sulfanylacetate
SMILESCc1ccc(SCC(=O)OCC(=O)N(CCC#N)c2ccccc2)cc1C
InChIInChI=1S/C21H22N2O3S/c1-16-9-10-19(13-17(16)2)27-15-21(25)26-14-20(24)23(12-6-11-22)18-7-4-3-5-8-18/h3-5,7-10,13H,6,12,14-15H2,1-2H3
InChIKeyABDBPMWFRYWFRE-UHFFFAOYSA-N
XLogP3.89
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 53.89
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-(3,4-dimethylphenyl)sulfanylacetate?
The IUPAC name of [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-(3,4-dimethylphenyl)sulfanylacetate (CID 24980993) is [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-(3,4-dimethylphenyl)sulfanylacetate.
What is the SMILES notation for [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-(3,4-dimethylphenyl)sulfanylacetate?
The canonical SMILES for [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-(3,4-dimethylphenyl)sulfanylacetate is Cc1ccc(SCC(=O)OCC(=O)N(CCC#N)c2ccccc2)cc1C.
What is the InChIKey of [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-(3,4-dimethylphenyl)sulfanylacetate?
The InChIKey is ABDBPMWFRYWFRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O3S/c1-16-9-10-19(13-17(16)2)27-15-21(25)26-14-20(24)23(12-6-11-22)18-7-4-3-5-8-18/h3-5,7-10,13H,6,12,14-15H2,1-2H3.
What are the key properties of [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-(3,4-dimethylphenyl)sulfanylacetate?
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-(3,4-dimethylphenyl)sulfanylacetate has a molecular weight of 382.49 g/mol, XLogP of 3.89, 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-(3,4-dimethylphenyl)sulfanylacetate is sourced from PubChem (CID 24980993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).