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

C19H17ClN2O3S — CID 4786408

IUPAC[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-(4-chlorophenyl)sulfanylacetate
SMILESN#CCCN(C(=O)COC(=O)CSc1ccc(Cl)cc1)c1ccccc1
InChIInChI=1S/C19H17ClN2O3S/c20-15-7-9-17(10-8-15)26-14-19(24)25-13-18(23)22(12-4-11-21)16-5-2-1-3-6-16/h1-3,5-10H,4,12-14H2
InChIKeyOHCSAQZLYPLLSE-UHFFFAOYSA-N
MW388.88 g/mol
LogP3.92
Rot. Bonds8

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

[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-(4-chlorophenyl)sulfanylacetate (PubChem CID 4786408) has the molecular formula C19H17ClN2O3S and a molecular weight of 388.88 g/mol. Its IUPAC name is [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-(4-chlorophenyl)sulfanylacetate.

Molecular Properties

Compound Name[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-(4-chlorophenyl)sulfanylacetate
PubChem CID4786408
Molecular FormulaC19H17ClN2O3S
Molecular Weight388.88 g/mol
Exact Mass388.06
IUPAC Name[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-(4-chlorophenyl)sulfanylacetate
SMILESN#CCCN(C(=O)COC(=O)CSc1ccc(Cl)cc1)c1ccccc1
InChIInChI=1S/C19H17ClN2O3S/c20-15-7-9-17(10-8-15)26-14-19(24)25-13-18(23)22(12-4-11-21)16-5-2-1-3-6-16/h1-3,5-10H,4,12-14H2
InChIKeyOHCSAQZLYPLLSE-UHFFFAOYSA-N
XLogP3.92
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.88
LogP ≤ 53.92
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-chlorophenyl)sulfanylacetate?
The IUPAC name of [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-(4-chlorophenyl)sulfanylacetate (CID 4786408) is [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-(4-chlorophenyl)sulfanylacetate.
What is the SMILES notation for [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-(4-chlorophenyl)sulfanylacetate?
The canonical SMILES for [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-(4-chlorophenyl)sulfanylacetate is N#CCCN(C(=O)COC(=O)CSc1ccc(Cl)cc1)c1ccccc1.
What is the InChIKey of [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-(4-chlorophenyl)sulfanylacetate?
The InChIKey is OHCSAQZLYPLLSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN2O3S/c20-15-7-9-17(10-8-15)26-14-19(24)25-13-18(23)22(12-4-11-21)16-5-2-1-3-6-16/h1-3,5-10H,4,12-14H2.
What are the key properties of [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-(4-chlorophenyl)sulfanylacetate?
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-(4-chlorophenyl)sulfanylacetate has a molecular weight of 388.88 g/mol, XLogP of 3.92, 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-chlorophenyl)sulfanylacetate is sourced from PubChem (CID 4786408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).