[2-(4-bromo-2-methylanilino)-2-oxoethyl] 2-quinoxalin-2-ylsulfanylacetate

C19H16BrN3O3S — CID 31661543

IUPAC[2-(4-bromo-2-methylanilino)-2-oxoethyl] 2-quinoxalin-2-ylsulfanylacetate
SMILESCc1cc(Br)ccc1NC(=O)COC(=O)CSc1cnc2ccccc2n1
InChIInChI=1S/C19H16BrN3O3S/c1-12-8-13(20)6-7-14(12)22-17(24)10-26-19(25)11-27-18-9-21-15-4-2-3-5-16(15)23-18/h2-9H,10-11H2,1H3,(H,22,24)
InChIKeyWTJBLPGYGWFAMI-UHFFFAOYSA-N
MW446.33 g/mol
LogP3.97
Rot. Bonds6

About [2-(4-bromo-2-methylanilino)-2-oxoethyl] 2-quinoxalin-2-ylsulfanylacetate

[2-(4-bromo-2-methylanilino)-2-oxoethyl] 2-quinoxalin-2-ylsulfanylacetate (PubChem CID 31661543) has the molecular formula C19H16BrN3O3S and a molecular weight of 446.33 g/mol. Its IUPAC name is [2-(4-bromo-2-methylanilino)-2-oxoethyl] 2-quinoxalin-2-ylsulfanylacetate.

Molecular Properties

Compound Name[2-(4-bromo-2-methylanilino)-2-oxoethyl] 2-quinoxalin-2-ylsulfanylacetate
PubChem CID31661543
Molecular FormulaC19H16BrN3O3S
Molecular Weight446.33 g/mol
Exact Mass445.01
IUPAC Name[2-(4-bromo-2-methylanilino)-2-oxoethyl] 2-quinoxalin-2-ylsulfanylacetate
SMILESCc1cc(Br)ccc1NC(=O)COC(=O)CSc1cnc2ccccc2n1
InChIInChI=1S/C19H16BrN3O3S/c1-12-8-13(20)6-7-14(12)22-17(24)10-26-19(25)11-27-18-9-21-15-4-2-3-5-16(15)23-18/h2-9H,10-11H2,1H3,(H,22,24)
InChIKeyWTJBLPGYGWFAMI-UHFFFAOYSA-N
XLogP3.97
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.33
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-(4-bromo-2-methylanilino)-2-oxoethyl] 2-quinoxalin-2-ylsulfanylacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(2-acetylanilino)-2-oxoethyl] 2-quinoxalin-2-ylsulfanylacetate
CID 46794265
[2-(2-ethoxyanilino)-2-oxoethyl] 2-quinoxalin-2-ylsulfanylacetate
CID 31867338
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 2-quinoxalin-2-ylsulfanylacetate
CID 46794173
[2-(methylcarbamoylamino)-2-oxoethyl] 2-quinoxalin-2-ylsulfanylacetate
CID 32508024
[2-(2-methylsulfanylanilino)-2-oxoethyl] 2-(4-methylquinolin-2-yl)sulfanylacetate
CID 7175331
[2-(4-bromo-2-methylanilino)-2-oxoethyl] 2-naphthalen-2-ylacetate
CID 7828670
[2-(4-bromo-2-methylanilino)-2-oxoethyl] 2-(2-propan-2-ylphenoxy)acetate
CID 7903826
N-(4-bromo-2-methylphenyl)-2-phthalazin-1-yloxyacetamide
CID 78767239
[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 2-quinoxalin-2-ylsulfanylacetate
CID 33329578
[2-(4-bromo-2-methylanilino)-2-oxoethyl] 2-(3,4-dimethylphenoxy)acetate
CID 40706675
[2-(4-bromo-2-methylanilino)-2-oxoethyl] 2-hydroxybenzoate
CID 7485046
N-(2-ethoxyphenyl)-2-quinoxalin-2-ylsulfanylacetamide
CID 34905335

Frequently Asked Questions

What is the IUPAC name of [2-(4-bromo-2-methylanilino)-2-oxoethyl] 2-quinoxalin-2-ylsulfanylacetate?
The IUPAC name of [2-(4-bromo-2-methylanilino)-2-oxoethyl] 2-quinoxalin-2-ylsulfanylacetate (CID 31661543) is [2-(4-bromo-2-methylanilino)-2-oxoethyl] 2-quinoxalin-2-ylsulfanylacetate.
What is the SMILES notation for [2-(4-bromo-2-methylanilino)-2-oxoethyl] 2-quinoxalin-2-ylsulfanylacetate?
The canonical SMILES for [2-(4-bromo-2-methylanilino)-2-oxoethyl] 2-quinoxalin-2-ylsulfanylacetate is Cc1cc(Br)ccc1NC(=O)COC(=O)CSc1cnc2ccccc2n1.
What is the InChIKey of [2-(4-bromo-2-methylanilino)-2-oxoethyl] 2-quinoxalin-2-ylsulfanylacetate?
The InChIKey is WTJBLPGYGWFAMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrN3O3S/c1-12-8-13(20)6-7-14(12)22-17(24)10-26-19(25)11-27-18-9-21-15-4-2-3-5-16(15)23-18/h2-9H,10-11H2,1H3,(H,22,24).
What are the key properties of [2-(4-bromo-2-methylanilino)-2-oxoethyl] 2-quinoxalin-2-ylsulfanylacetate?
[2-(4-bromo-2-methylanilino)-2-oxoethyl] 2-quinoxalin-2-ylsulfanylacetate has a molecular weight of 446.33 g/mol, XLogP of 3.97, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-bromo-2-methylanilino)-2-oxoethyl] 2-quinoxalin-2-ylsulfanylacetate is sourced from PubChem (CID 31661543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).