[2-(3-methylsulfanylanilino)-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate

C18H18BrNO3S2 — CID 16527772

IUPAC[2-(3-methylsulfanylanilino)-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate
SMILESCSc1cccc(NC(=O)COC(=O)CSc2ccc(Br)cc2C)c1
InChIInChI=1S/C18H18BrNO3S2/c1-12-8-13(19)6-7-16(12)25-11-18(22)23-10-17(21)20-14-4-3-5-15(9-14)24-2/h3-9H,10-11H2,1-2H3,(H,20,21)
InChIKeyRDHDFACWLJWCQM-UHFFFAOYSA-N
MW440.38 g/mol
LogP4.75
Rot. Bonds7

About [2-(3-methylsulfanylanilino)-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate

[2-(3-methylsulfanylanilino)-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate (PubChem CID 16527772) has the molecular formula C18H18BrNO3S2 and a molecular weight of 440.38 g/mol. Its IUPAC name is [2-(3-methylsulfanylanilino)-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate.

Molecular Properties

Compound Name[2-(3-methylsulfanylanilino)-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate
PubChem CID16527772
Molecular FormulaC18H18BrNO3S2
Molecular Weight440.38 g/mol
Exact Mass438.99
IUPAC Name[2-(3-methylsulfanylanilino)-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate
SMILESCSc1cccc(NC(=O)COC(=O)CSc2ccc(Br)cc2C)c1
InChIInChI=1S/C18H18BrNO3S2/c1-12-8-13(19)6-7-16(12)25-11-18(22)23-10-17(21)20-14-4-3-5-15(9-14)24-2/h3-9H,10-11H2,1-2H3,(H,20,21)
InChIKeyRDHDFACWLJWCQM-UHFFFAOYSA-N
XLogP4.75
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.38
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(methylamino)-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate
CID 8705420
[2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate
CID 34301713
[2-(3-acetamidoanilino)-2-oxoethyl] 2-(2-methylphenyl)sulfanylacetate
CID 7229480
[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-(3,4-dimethylphenyl)acetate
CID 7904878
2-(4-bromo-2-methylphenyl)sulfanyl-N-(3-sulfamoylphenyl)acetamide
CID 5091800
[2-(4-bromophenyl)-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate
CID 2343386
[2-oxo-2-[[2-oxo-2-(propylamino)ethyl]amino]ethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate
CID 9339016
[2-(3-methylsulfanylanilino)-2-oxoethyl] 3-(2-methylphenoxy)propanoate
CID 31837897
[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate
CID 55384827
[2-(3-cyanoanilino)-2-oxoethyl] 2-(4-bromophenyl)sulfanylacetate
CID 8526637
[2-(3-methylsulfanylanilino)-2-oxoethyl] 2-naphthalen-2-ylacetate
CID 33279450

Frequently Asked Questions

What is the IUPAC name of [2-(3-methylsulfanylanilino)-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate?
The IUPAC name of [2-(3-methylsulfanylanilino)-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate (CID 16527772) is [2-(3-methylsulfanylanilino)-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate.
What is the SMILES notation for [2-(3-methylsulfanylanilino)-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate?
The canonical SMILES for [2-(3-methylsulfanylanilino)-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate is CSc1cccc(NC(=O)COC(=O)CSc2ccc(Br)cc2C)c1.
What is the InChIKey of [2-(3-methylsulfanylanilino)-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate?
The InChIKey is RDHDFACWLJWCQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrNO3S2/c1-12-8-13(19)6-7-16(12)25-11-18(22)23-10-17(21)20-14-4-3-5-15(9-14)24-2/h3-9H,10-11H2,1-2H3,(H,20,21).
What are the key properties of [2-(3-methylsulfanylanilino)-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate?
[2-(3-methylsulfanylanilino)-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate has a molecular weight of 440.38 g/mol, XLogP of 4.75, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methylsulfanylanilino)-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate is sourced from PubChem (CID 16527772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).