[2-(2-cyanoanilino)-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate

C18H15BrN2O3S — CID 2353470

IUPAC[2-(2-cyanoanilino)-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate
SMILESCc1cc(Br)ccc1SCC(=O)OCC(=O)Nc1ccccc1C#N
InChIInChI=1S/C18H15BrN2O3S/c1-12-8-14(19)6-7-16(12)25-11-18(23)24-10-17(22)21-15-5-3-2-4-13(15)9-20/h2-8H,10-11H2,1H3,(H,21,22)
InChIKeyXQUWRSJJNPYSJB-UHFFFAOYSA-N
MW419.30 g/mol
LogP3.90
Rot. Bonds6

About [2-(2-cyanoanilino)-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate

[2-(2-cyanoanilino)-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate (PubChem CID 2353470) has the molecular formula C18H15BrN2O3S and a molecular weight of 419.30 g/mol. Its IUPAC name is [2-(2-cyanoanilino)-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate.

Molecular Properties

Compound Name[2-(2-cyanoanilino)-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate
PubChem CID2353470
Molecular FormulaC18H15BrN2O3S
Molecular Weight419.30 g/mol
Exact Mass418.00
IUPAC Name[2-(2-cyanoanilino)-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate
SMILESCc1cc(Br)ccc1SCC(=O)OCC(=O)Nc1ccccc1C#N
InChIInChI=1S/C18H15BrN2O3S/c1-12-8-14(19)6-7-16(12)25-11-18(23)24-10-17(22)21-15-5-3-2-4-13(15)9-20/h2-8H,10-11H2,1H3,(H,21,22)
InChIKeyXQUWRSJJNPYSJB-UHFFFAOYSA-N
XLogP3.90
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.30
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-Oxo-2-(2,4,6-trimethylanilino)ethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate
CID 2642206
[1-(4-Acetamidoanilino)-1-oxopropan-2-yl] 2-(4-bromo-2-methylphenyl)sulfanylacetate
CID 16527759
CID 12006230
CID 12006230
[2-(2,5-Difluoroanilino)-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate
CID 2364697
[2-(4-Cyanoanilino)-2-oxoethyl] 2-phenylsulfanylacetate
CID 2616663
[2-[4-(Diethylamino)anilino]-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate;sulfuric acid
CID 2356440
[2-(2-Bromo-4-methylanilino)-2-oxoethyl] 3-(4-fluorophenyl)sulfanylpropanoate
CID 4849450
[2-Oxo-2-[4-(trifluoromethyl)anilino]ethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate
CID 2350075
[2-(4-Bromo-2-methylanilino)-2-oxoethyl] 2-(2-fluorophenyl)sulfanylacetate
CID 7355288
[2-(2-Cyanoanilino)-2-oxoethyl] 2-(2-fluorophenyl)sulfanylacetate
CID 7355319
[2-(4-Bromo-3-methylanilino)-2-oxoethyl] 2-(2-fluorophenyl)sulfanylacetate
CID 7355326
[2-(2-Bromo-4-methylanilino)-2-oxoethyl] 2-(2-fluorophenyl)sulfanylacetate
CID 7355385

Frequently Asked Questions

What is the IUPAC name of [2-(2-cyanoanilino)-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate?
The IUPAC name of [2-(2-cyanoanilino)-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate (CID 2353470) is [2-(2-cyanoanilino)-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate.
What is the SMILES notation for [2-(2-cyanoanilino)-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate?
The canonical SMILES for [2-(2-cyanoanilino)-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate is Cc1cc(Br)ccc1SCC(=O)OCC(=O)Nc1ccccc1C#N.
What is the InChIKey of [2-(2-cyanoanilino)-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate?
The InChIKey is XQUWRSJJNPYSJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrN2O3S/c1-12-8-14(19)6-7-16(12)25-11-18(23)24-10-17(22)21-15-5-3-2-4-13(15)9-20/h2-8H,10-11H2,1H3,(H,21,22).
What are the key properties of [2-(2-cyanoanilino)-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate?
[2-(2-cyanoanilino)-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate has a molecular weight of 419.30 g/mol, XLogP of 3.90, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-cyanoanilino)-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate is sourced from PubChem (CID 2353470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).