ethyl 2-[2-(4-cyanoanilino)-2-oxoethyl]sulfanylacetate

C13H14N2O3S — CID 4089203

IUPACethyl 2-[2-(4-cyanoanilino)-2-oxoethyl]sulfanylacetate
SMILESCCOC(=O)CSCC(=O)Nc1ccc(C#N)cc1
InChIInChI=1S/C13H14N2O3S/c1-2-18-13(17)9-19-8-12(16)15-11-5-3-10(7-14)4-6-11/h3-6H,2,8-9H2,1H3,(H,15,16)
InChIKeyRMRZZLZZCJVQAQ-UHFFFAOYSA-N
MW278.33 g/mol
LogP1.79
Rot. Bonds6

About ethyl 2-[2-(4-cyanoanilino)-2-oxoethyl]sulfanylacetate

ethyl 2-[2-(4-cyanoanilino)-2-oxoethyl]sulfanylacetate (PubChem CID 4089203) has the molecular formula C13H14N2O3S and a molecular weight of 278.33 g/mol. Its IUPAC name is ethyl 2-[2-(4-cyanoanilino)-2-oxoethyl]sulfanylacetate.

Molecular Properties

Compound Nameethyl 2-[2-(4-cyanoanilino)-2-oxoethyl]sulfanylacetate
PubChem CID4089203
Molecular FormulaC13H14N2O3S
Molecular Weight278.33 g/mol
Exact Mass278.07
IUPAC Nameethyl 2-[2-(4-cyanoanilino)-2-oxoethyl]sulfanylacetate
SMILESCCOC(=O)CSCC(=O)Nc1ccc(C#N)cc1
InChIInChI=1S/C13H14N2O3S/c1-2-18-13(17)9-19-8-12(16)15-11-5-3-10(7-14)4-6-11/h3-6H,2,8-9H2,1H3,(H,15,16)
InChIKeyRMRZZLZZCJVQAQ-UHFFFAOYSA-N
XLogP1.79
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.33
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanylacetate
CID 4215614
ethyl 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetate
CID 4219982
tert-butyl 2-[2-(4-cyanoanilino)-2-oxoethyl]sulfanylacetate
CID 115645322
ethyl 2-[2-(4-butoxyanilino)-2-oxoethyl]sulfanylacetate
CID 650071
ethyl 2-[2-(4-cyanophenyl)-2-oxoethyl]sulfanylacetate
CID 43425755
propan-2-yl 4-[[2-(2-ethoxy-2-oxoethyl)sulfanylacetyl]amino]benzoate
CID 8604556
[2-(4-cyanoanilino)-2-oxoethyl] propanoate
CID 7851425
ethyl 2-[4-[3-(4-cyanoanilino)-3-oxopropyl]piperazin-1-yl]acetate
CID 22599623
ethyl 2-[4-(3-cyanoanilino)-4-oxobutyl]sulfanylacetate
CID 43618394
ethyl (2S)-4-(4-cyanoanilino)-2-hydroxy-4-oxo-2-(trifluoromethyl)butanoate
CID 7028451
ethyl N-[4-(4-cyanoanilino)phenyl]carbamate
CID 112990074
2-[4-[[2-[(4-cyanophenyl)methylsulfanyl]acetyl]amino]phenoxy]acetamide
CID 55761619

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(4-cyanoanilino)-2-oxoethyl]sulfanylacetate?
The IUPAC name of ethyl 2-[2-(4-cyanoanilino)-2-oxoethyl]sulfanylacetate (CID 4089203) is ethyl 2-[2-(4-cyanoanilino)-2-oxoethyl]sulfanylacetate.
What is the SMILES notation for ethyl 2-[2-(4-cyanoanilino)-2-oxoethyl]sulfanylacetate?
The canonical SMILES for ethyl 2-[2-(4-cyanoanilino)-2-oxoethyl]sulfanylacetate is CCOC(=O)CSCC(=O)Nc1ccc(C#N)cc1.
What is the InChIKey of ethyl 2-[2-(4-cyanoanilino)-2-oxoethyl]sulfanylacetate?
The InChIKey is RMRZZLZZCJVQAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3S/c1-2-18-13(17)9-19-8-12(16)15-11-5-3-10(7-14)4-6-11/h3-6H,2,8-9H2,1H3,(H,15,16).
What are the key properties of ethyl 2-[2-(4-cyanoanilino)-2-oxoethyl]sulfanylacetate?
ethyl 2-[2-(4-cyanoanilino)-2-oxoethyl]sulfanylacetate has a molecular weight of 278.33 g/mol, XLogP of 1.79, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(4-cyanoanilino)-2-oxoethyl]sulfanylacetate is sourced from PubChem (CID 4089203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).