[2-oxo-2-(1-phenylethylamino)ethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate

C20H22BrNO3S — CID 5006677

IUPAC[2-oxo-2-(1-phenylethylamino)ethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate
SMILESCc1cc(SCC(=O)OCC(=O)NC(C)c2ccccc2)c(C)cc1Br
InChIInChI=1S/C20H22BrNO3S/c1-13-10-18(14(2)9-17(13)21)26-12-20(24)25-11-19(23)22-15(3)16-7-5-4-6-8-16/h4-10,15H,11-12H2,1-3H3,(H,22,23)
InChIKeyXNLQGVGXGBCMOP-UHFFFAOYSA-N
MW436.37 g/mol
LogP4.58
Rot. Bonds7

About [2-oxo-2-(1-phenylethylamino)ethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate

[2-oxo-2-(1-phenylethylamino)ethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate (PubChem CID 5006677) has the molecular formula C20H22BrNO3S and a molecular weight of 436.37 g/mol. Its IUPAC name is [2-oxo-2-(1-phenylethylamino)ethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate.

Molecular Properties

Compound Name[2-oxo-2-(1-phenylethylamino)ethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate
PubChem CID5006677
Molecular FormulaC20H22BrNO3S
Molecular Weight436.37 g/mol
Exact Mass435.05
IUPAC Name[2-oxo-2-(1-phenylethylamino)ethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate
SMILESCc1cc(SCC(=O)OCC(=O)NC(C)c2ccccc2)c(C)cc1Br
InChIInChI=1S/C20H22BrNO3S/c1-13-10-18(14(2)9-17(13)21)26-12-20(24)25-11-19(23)22-15(3)16-7-5-4-6-8-16/h4-10,15H,11-12H2,1-3H3,(H,22,23)
InChIKeyXNLQGVGXGBCMOP-UHFFFAOYSA-N
XLogP4.58
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.37
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [2-oxo-2-(1-phenylethylamino)ethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate with MolForge

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Related Compounds

[2-(Cyclopropylamino)-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate
CID 2344714
[2-(Benzylamino)-2-oxoethyl] 2-(2,5-dimethylphenyl)sulfanylacetate
CID 2352571
[2-(Cyclopentylamino)-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate
CID 5092679
[2-[(4-Methylphenyl)methylamino]-2-oxoethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate
CID 4983593
[2-[(4-Methylphenyl)methylamino]-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate
CID 2406441
[2-Oxo-2-(oxolan-2-ylmethylamino)ethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate
CID 4133130
[2-Oxo-2-(1-phenylethylamino)ethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate
CID 4374017
[2-[1-(4-Bromophenyl)ethylamino]-2-oxoethyl] 2-(4-methylphenyl)sulfanylacetate
CID 24818238
2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)acetamide
CID 24979886
[2-[(4-Fluorophenyl)methylamino]-2-oxoethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate
CID 2388103
[2-[(4-Fluorophenyl)methylamino]-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate
CID 2390218
2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-[(4-fluorophenyl)methyl]acetamide
CID 3641554

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(1-phenylethylamino)ethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate?
The IUPAC name of [2-oxo-2-(1-phenylethylamino)ethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate (CID 5006677) is [2-oxo-2-(1-phenylethylamino)ethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate.
What is the SMILES notation for [2-oxo-2-(1-phenylethylamino)ethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate?
The canonical SMILES for [2-oxo-2-(1-phenylethylamino)ethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate is Cc1cc(SCC(=O)OCC(=O)NC(C)c2ccccc2)c(C)cc1Br.
What is the InChIKey of [2-oxo-2-(1-phenylethylamino)ethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate?
The InChIKey is XNLQGVGXGBCMOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrNO3S/c1-13-10-18(14(2)9-17(13)21)26-12-20(24)25-11-19(23)22-15(3)16-7-5-4-6-8-16/h4-10,15H,11-12H2,1-3H3,(H,22,23).
What are the key properties of [2-oxo-2-(1-phenylethylamino)ethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate?
[2-oxo-2-(1-phenylethylamino)ethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate has a molecular weight of 436.37 g/mol, XLogP of 4.58, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(1-phenylethylamino)ethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate is sourced from PubChem (CID 5006677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).