[2-(3-methylsulfanylanilino)-2-oxoethyl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate

C20H22N2O4S2 — CID 7645186

IUPAC[2-(3-methylsulfanylanilino)-2-oxoethyl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate
SMILESCSc1cccc(NC(=O)COC(=O)c2ccccc2SCC(=O)N(C)C)c1
InChIInChI=1S/C20H22N2O4S2/c1-22(2)19(24)13-28-17-10-5-4-9-16(17)20(25)26-12-18(23)21-14-7-6-8-15(11-14)27-3/h4-11H,12-13H2,1-3H3,(H,21,23)
InChIKeyWGACKPGRFCBVOO-UHFFFAOYSA-N
MW418.54 g/mol
LogP3.38
Rot. Bonds8

About [2-(3-methylsulfanylanilino)-2-oxoethyl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate

[2-(3-methylsulfanylanilino)-2-oxoethyl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate (PubChem CID 7645186) has the molecular formula C20H22N2O4S2 and a molecular weight of 418.54 g/mol. Its IUPAC name is [2-(3-methylsulfanylanilino)-2-oxoethyl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate.

Molecular Properties

Compound Name[2-(3-methylsulfanylanilino)-2-oxoethyl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate
PubChem CID7645186
Molecular FormulaC20H22N2O4S2
Molecular Weight418.54 g/mol
Exact Mass418.10
IUPAC Name[2-(3-methylsulfanylanilino)-2-oxoethyl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate
SMILESCSc1cccc(NC(=O)COC(=O)c2ccccc2SCC(=O)N(C)C)c1
InChIInChI=1S/C20H22N2O4S2/c1-22(2)19(24)13-28-17-10-5-4-9-16(17)20(25)26-12-18(23)21-14-7-6-8-15(11-14)27-3/h4-11H,12-13H2,1-3H3,(H,21,23)
InChIKeyWGACKPGRFCBVOO-UHFFFAOYSA-N
XLogP3.38
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.54
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-(3-methylsulfanylanilino)-2-oxoethyl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate 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-oxo-2-(4-propan-2-ylanilino)ethyl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate
CID 9066622
[2-(3-methylsulfanylanilino)-2-oxoethyl] 2-hydroxybenzoate
CID 2684879
[2-(3-methylsulfanylanilino)-2-oxoethyl] 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylbenzoate
CID 16502255
[2-(2-acetylanilino)-2-oxoethyl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate
CID 7645231
[2-(3-fluoroanilino)-2-oxoethyl] 2-[2-(3-fluoroanilino)-2-oxoethyl]sulfanylbenzoate
CID 29142837
[2-(3-methylsulfanylanilino)-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate
CID 16529575
[2-(3-methylsulfanylanilino)-2-oxoethyl] 2-benzoylbenzoate
CID 7865594
[2-(tert-butylamino)-2-oxoethyl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate
CID 9066685
[2-(3-methylsulfanylanilino)-2-oxoethyl] 2-methylsulfonylbenzoate
CID 18084982
[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate
CID 9066741
[2-(ethylcarbamoylamino)-2-oxoethyl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate
CID 9066702
[2-(3-methylsulfanylanilino)-2-oxoethyl] 2-(phenoxymethyl)benzoate
CID 7653570

Frequently Asked Questions

What is the IUPAC name of [2-(3-methylsulfanylanilino)-2-oxoethyl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate?
The IUPAC name of [2-(3-methylsulfanylanilino)-2-oxoethyl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate (CID 7645186) is [2-(3-methylsulfanylanilino)-2-oxoethyl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate.
What is the SMILES notation for [2-(3-methylsulfanylanilino)-2-oxoethyl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate?
The canonical SMILES for [2-(3-methylsulfanylanilino)-2-oxoethyl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate is CSc1cccc(NC(=O)COC(=O)c2ccccc2SCC(=O)N(C)C)c1.
What is the InChIKey of [2-(3-methylsulfanylanilino)-2-oxoethyl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate?
The InChIKey is WGACKPGRFCBVOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O4S2/c1-22(2)19(24)13-28-17-10-5-4-9-16(17)20(25)26-12-18(23)21-14-7-6-8-15(11-14)27-3/h4-11H,12-13H2,1-3H3,(H,21,23).
What are the key properties of [2-(3-methylsulfanylanilino)-2-oxoethyl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate?
[2-(3-methylsulfanylanilino)-2-oxoethyl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate has a molecular weight of 418.54 g/mol, XLogP of 3.38, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methylsulfanylanilino)-2-oxoethyl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate is sourced from PubChem (CID 7645186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).