[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate

C17H18BrNO3S2 — CID 55384827

IUPAC[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate
SMILESCc1cc(Br)ccc1SCC(=O)OCC(=O)NCCc1cccs1
InChIInChI=1S/C17H18BrNO3S2/c1-12-9-13(18)4-5-15(12)24-11-17(21)22-10-16(20)19-7-6-14-3-2-8-23-14/h2-5,8-9H,6-7,10-11H2,1H3,(H,19,20)
InChIKeyWNQLHBDRAFUYOE-UHFFFAOYSA-N
MW428.37 g/mol
LogP3.81
Rot. Bonds8

About [2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate

[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate (PubChem CID 55384827) has the molecular formula C17H18BrNO3S2 and a molecular weight of 428.37 g/mol. Its IUPAC name is [2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate.

Molecular Properties

Compound Name[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate
PubChem CID55384827
Molecular FormulaC17H18BrNO3S2
Molecular Weight428.37 g/mol
Exact Mass426.99
IUPAC Name[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate
SMILESCc1cc(Br)ccc1SCC(=O)OCC(=O)NCCc1cccs1
InChIInChI=1S/C17H18BrNO3S2/c1-12-9-13(18)4-5-15(12)24-11-17(21)22-10-16(20)19-7-6-14-3-2-8-23-14/h2-5,8-9H,6-7,10-11H2,1H3,(H,19,20)
InChIKeyWNQLHBDRAFUYOE-UHFFFAOYSA-N
XLogP3.81
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.37
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-oxo-2-[[2-oxo-2-(propylamino)ethyl]amino]ethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate
CID 9339016
[2-(methylamino)-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate
CID 8705420
[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 2-(3,4-dimethylphenyl)acetate
CID 8952411
[2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-thiophen-2-ylacetate
CID 16540249
[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 2-(4-nitrophenyl)sulfanylacetate
CID 8944590
[2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate
CID 34301713
[2-(4-bromophenyl)-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate
CID 2343386
[2-[(5-bromo-1,3-thiazol-2-yl)amino]-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate
CID 23883215
[2-(3-methylsulfanylanilino)-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate
CID 16527772
ethyl 2-[[2-(4-bromo-2-methylphenyl)sulfanylacetyl]amino]acetate
CID 47257649
[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 2-(3-methyl-4-propan-2-ylphenoxy)acetate
CID 8951493
[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 2-quinoxalin-2-ylsulfanylacetate
CID 33329578

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate?
The IUPAC name of [2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate (CID 55384827) is [2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate.
What is the SMILES notation for [2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate?
The canonical SMILES for [2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate is Cc1cc(Br)ccc1SCC(=O)OCC(=O)NCCc1cccs1.
What is the InChIKey of [2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate?
The InChIKey is WNQLHBDRAFUYOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrNO3S2/c1-12-9-13(18)4-5-15(12)24-11-17(21)22-10-16(20)19-7-6-14-3-2-8-23-14/h2-5,8-9H,6-7,10-11H2,1H3,(H,19,20).
What are the key properties of [2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate?
[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate has a molecular weight of 428.37 g/mol, XLogP of 3.81, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate is sourced from PubChem (CID 55384827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).