ethyl 2-[2-oxo-2-[2-(2-phenylethylcarbamoyl)anilino]ethyl]sulfanylacetate

C21H24N2O4S — CID 8594862

IUPACethyl 2-[2-oxo-2-[2-(2-phenylethylcarbamoyl)anilino]ethyl]sulfanylacetate
SMILESCCOC(=O)CSCC(=O)Nc1ccccc1C(=O)NCCc1ccccc1
InChIInChI=1S/C21H24N2O4S/c1-2-27-20(25)15-28-14-19(24)23-18-11-7-6-10-17(18)21(26)22-13-12-16-8-4-3-5-9-16/h3-11H,2,12-15H2,1H3,(H,22,26)(H,23,24)
InChIKeyOTNNBULFWBNLFE-UHFFFAOYSA-N
MW400.50 g/mol
LogP2.89
Rot. Bonds10

About ethyl 2-[2-oxo-2-[2-(2-phenylethylcarbamoyl)anilino]ethyl]sulfanylacetate

ethyl 2-[2-oxo-2-[2-(2-phenylethylcarbamoyl)anilino]ethyl]sulfanylacetate (PubChem CID 8594862) has the molecular formula C21H24N2O4S and a molecular weight of 400.50 g/mol. Its IUPAC name is ethyl 2-[2-oxo-2-[2-(2-phenylethylcarbamoyl)anilino]ethyl]sulfanylacetate.

Molecular Properties

Compound Nameethyl 2-[2-oxo-2-[2-(2-phenylethylcarbamoyl)anilino]ethyl]sulfanylacetate
PubChem CID8594862
Molecular FormulaC21H24N2O4S
Molecular Weight400.50 g/mol
Exact Mass400.15
IUPAC Nameethyl 2-[2-oxo-2-[2-(2-phenylethylcarbamoyl)anilino]ethyl]sulfanylacetate
SMILESCCOC(=O)CSCC(=O)Nc1ccccc1C(=O)NCCc1ccccc1
InChIInChI=1S/C21H24N2O4S/c1-2-27-20(25)15-28-14-19(24)23-18-11-7-6-10-17(18)21(26)22-13-12-16-8-4-3-5-9-16/h3-11H,2,12-15H2,1H3,(H,22,26)(H,23,24)
InChIKeyOTNNBULFWBNLFE-UHFFFAOYSA-N
XLogP2.89
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-[2-(2-acetylanilino)-2-oxoethyl]sulfanylacetate
CID 8604583
2-[[2-(2-methoxyethylamino)acetyl]amino]-N-(2-phenylethyl)benzamide;hydrochloride
CID 119676959
2-[[2-[(2-phenylacetyl)amino]acetyl]amino]-N-(2-phenylethyl)benzamide
CID 33252278
ethyl 2-[2-[2-[(3-methylphenyl)carbamoyl]anilino]-2-oxoethyl]sulfanylacetate
CID 8594868
2-[[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-N-(2-phenylethyl)benzamide
CID 1312543
2-[[2-(4-ethoxyphenoxy)acetyl]amino]-N-(2-phenylethyl)benzamide
CID 29446930
2-[[2-(4-fluorophenyl)sulfanylacetyl]amino]-N-(2-phenylethyl)benzamide
CID 8886336
ethyl 2-[[2-(2-phenylethylamino)acetyl]amino]benzoate
CID 108999964
[2-oxo-2-[2-(2-phenylethylcarbamoyl)anilino]ethyl] 4-methylbenzoate
CID 9018254
[2-(2-phenylethylcarbamoyl)phenyl]carbamothioic S-acid
CID 155166285
benzyl 2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanylacetate
CID 7812607
ethyl 2-(2-oxo-2-phenylmethoxyethyl)sulfanylacetate
CID 4101849

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-oxo-2-[2-(2-phenylethylcarbamoyl)anilino]ethyl]sulfanylacetate?
The IUPAC name of ethyl 2-[2-oxo-2-[2-(2-phenylethylcarbamoyl)anilino]ethyl]sulfanylacetate (CID 8594862) is ethyl 2-[2-oxo-2-[2-(2-phenylethylcarbamoyl)anilino]ethyl]sulfanylacetate.
What is the SMILES notation for ethyl 2-[2-oxo-2-[2-(2-phenylethylcarbamoyl)anilino]ethyl]sulfanylacetate?
The canonical SMILES for ethyl 2-[2-oxo-2-[2-(2-phenylethylcarbamoyl)anilino]ethyl]sulfanylacetate is CCOC(=O)CSCC(=O)Nc1ccccc1C(=O)NCCc1ccccc1.
What is the InChIKey of ethyl 2-[2-oxo-2-[2-(2-phenylethylcarbamoyl)anilino]ethyl]sulfanylacetate?
The InChIKey is OTNNBULFWBNLFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O4S/c1-2-27-20(25)15-28-14-19(24)23-18-11-7-6-10-17(18)21(26)22-13-12-16-8-4-3-5-9-16/h3-11H,2,12-15H2,1H3,(H,22,26)(H,23,24).
What are the key properties of ethyl 2-[2-oxo-2-[2-(2-phenylethylcarbamoyl)anilino]ethyl]sulfanylacetate?
ethyl 2-[2-oxo-2-[2-(2-phenylethylcarbamoyl)anilino]ethyl]sulfanylacetate has a molecular weight of 400.50 g/mol, XLogP of 2.89, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-oxo-2-[2-(2-phenylethylcarbamoyl)anilino]ethyl]sulfanylacetate is sourced from PubChem (CID 8594862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).