[2-(2-methylsulfanylanilino)-2-oxoethyl] 2-(4-methylquinolin-2-yl)sulfanylacetate

C21H20N2O3S2 — CID 7175331

IUPAC[2-(2-methylsulfanylanilino)-2-oxoethyl] 2-(4-methylquinolin-2-yl)sulfanylacetate
SMILESCSc1ccccc1NC(=O)COC(=O)CSc1cc(C)c2ccccc2n1
InChIInChI=1S/C21H20N2O3S2/c1-14-11-20(23-16-8-4-3-7-15(14)16)28-13-21(25)26-12-19(24)22-17-9-5-6-10-18(17)27-2/h3-11H,12-13H2,1-2H3,(H,22,24)
InChIKeyLXCVEEWRQXPDRR-UHFFFAOYSA-N
MW412.54 g/mol
LogP4.54
Rot. Bonds7

About [2-(2-methylsulfanylanilino)-2-oxoethyl] 2-(4-methylquinolin-2-yl)sulfanylacetate

[2-(2-methylsulfanylanilino)-2-oxoethyl] 2-(4-methylquinolin-2-yl)sulfanylacetate (PubChem CID 7175331) has the molecular formula C21H20N2O3S2 and a molecular weight of 412.54 g/mol. Its IUPAC name is [2-(2-methylsulfanylanilino)-2-oxoethyl] 2-(4-methylquinolin-2-yl)sulfanylacetate.

Molecular Properties

Compound Name[2-(2-methylsulfanylanilino)-2-oxoethyl] 2-(4-methylquinolin-2-yl)sulfanylacetate
PubChem CID7175331
Molecular FormulaC21H20N2O3S2
Molecular Weight412.54 g/mol
Exact Mass412.09
IUPAC Name[2-(2-methylsulfanylanilino)-2-oxoethyl] 2-(4-methylquinolin-2-yl)sulfanylacetate
SMILESCSc1ccccc1NC(=O)COC(=O)CSc1cc(C)c2ccccc2n1
InChIInChI=1S/C21H20N2O3S2/c1-14-11-20(23-16-8-4-3-7-15(14)16)28-13-21(25)26-12-19(24)22-17-9-5-6-10-18(17)27-2/h3-11H,12-13H2,1-2H3,(H,22,24)
InChIKeyLXCVEEWRQXPDRR-UHFFFAOYSA-N
XLogP4.54
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.54
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-(2-methylsulfanylanilino)-2-oxoethyl] 2-(4-methylquinolin-2-yl)sulfanylacetate 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-[(4-chlorophenyl)methylamino]-2-oxoethyl] 2-(4-methylquinolin-2-yl)sulfanylacetate
CID 7175294
N-(2-fluorophenyl)-2-(4-methylquinolin-2-yl)sulfanylacetamide
CID 755909
[2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 2-(4-methylquinolin-2-yl)sulfanylacetate
CID 7175203
[2-(4-bromo-2-methylanilino)-2-oxoethyl] 2-quinoxalin-2-ylsulfanylacetate
CID 31661543
[2-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-(4-methylquinolin-2-yl)sulfanylacetate
CID 11888462
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-(4-methylquinolin-2-yl)sulfanylacetate
CID 7175271
[2-(2-acetylanilino)-2-oxoethyl] 2-quinoxalin-2-ylsulfanylacetate
CID 46794265
[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-(4-methylquinolin-2-yl)sulfanylacetate
CID 7175268
N-(2,4-difluorophenyl)-2-(4-methylquinolin-2-yl)sulfanylacetamide
CID 3948917
[2-(2-ethoxyanilino)-2-oxoethyl] 2-quinoxalin-2-ylsulfanylacetate
CID 31867338
[2-(2-methylsulfanylanilino)-2-oxoethyl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate
CID 7839935
N-(5-chloro-2-methylphenyl)-2-(4-methylquinolin-2-yl)sulfanylacetamide
CID 39757992

Frequently Asked Questions

What is the IUPAC name of [2-(2-methylsulfanylanilino)-2-oxoethyl] 2-(4-methylquinolin-2-yl)sulfanylacetate?
The IUPAC name of [2-(2-methylsulfanylanilino)-2-oxoethyl] 2-(4-methylquinolin-2-yl)sulfanylacetate (CID 7175331) is [2-(2-methylsulfanylanilino)-2-oxoethyl] 2-(4-methylquinolin-2-yl)sulfanylacetate.
What is the SMILES notation for [2-(2-methylsulfanylanilino)-2-oxoethyl] 2-(4-methylquinolin-2-yl)sulfanylacetate?
The canonical SMILES for [2-(2-methylsulfanylanilino)-2-oxoethyl] 2-(4-methylquinolin-2-yl)sulfanylacetate is CSc1ccccc1NC(=O)COC(=O)CSc1cc(C)c2ccccc2n1.
What is the InChIKey of [2-(2-methylsulfanylanilino)-2-oxoethyl] 2-(4-methylquinolin-2-yl)sulfanylacetate?
The InChIKey is LXCVEEWRQXPDRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O3S2/c1-14-11-20(23-16-8-4-3-7-15(14)16)28-13-21(25)26-12-19(24)22-17-9-5-6-10-18(17)27-2/h3-11H,12-13H2,1-2H3,(H,22,24).
What are the key properties of [2-(2-methylsulfanylanilino)-2-oxoethyl] 2-(4-methylquinolin-2-yl)sulfanylacetate?
[2-(2-methylsulfanylanilino)-2-oxoethyl] 2-(4-methylquinolin-2-yl)sulfanylacetate has a molecular weight of 412.54 g/mol, XLogP of 4.54, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methylsulfanylanilino)-2-oxoethyl] 2-(4-methylquinolin-2-yl)sulfanylacetate is sourced from PubChem (CID 7175331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).