[2-(2,4-dimethylanilino)-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate

C24H20N2O3S — CID 4856275

IUPAC[2-(2,4-dimethylanilino)-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate
SMILESCc1ccc(NC(=O)COC(=O)c2ccccc2Sc2ccccc2C#N)c(C)c1
InChIInChI=1S/C24H20N2O3S/c1-16-11-12-20(17(2)13-16)26-23(27)15-29-24(28)19-8-4-6-10-22(19)30-21-9-5-3-7-18(21)14-25/h3-13H,15H2,1-2H3,(H,26,27)
InChIKeyHSAOFJAADVRYEO-UHFFFAOYSA-N
MW416.50 g/mol
LogP5.12
Rot. Bonds6

About [2-(2,4-dimethylanilino)-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate

[2-(2,4-dimethylanilino)-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate (PubChem CID 4856275) has the molecular formula C24H20N2O3S and a molecular weight of 416.50 g/mol. Its IUPAC name is [2-(2,4-dimethylanilino)-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate.

Molecular Properties

Compound Name[2-(2,4-dimethylanilino)-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate
PubChem CID4856275
Molecular FormulaC24H20N2O3S
Molecular Weight416.50 g/mol
Exact Mass416.12
IUPAC Name[2-(2,4-dimethylanilino)-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate
SMILESCc1ccc(NC(=O)COC(=O)c2ccccc2Sc2ccccc2C#N)c(C)c1
InChIInChI=1S/C24H20N2O3S/c1-16-11-12-20(17(2)13-16)26-23(27)15-29-24(28)19-8-4-6-10-22(19)30-21-9-5-3-7-18(21)14-25/h3-13H,15H2,1-2H3,(H,26,27)
InChIKeyHSAOFJAADVRYEO-UHFFFAOYSA-N
XLogP5.12
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.50
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-(2,4-dimethylanilino)-2-oxoethyl] 2-(2-cyanophenyl)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-(2-methylanilino)-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate
CID 4858745
[2-(3-methylanilino)-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate
CID 7832689
[2-(2,4-dimethylanilino)-2-oxoethyl] 2-(difluoromethylsulfanyl)benzoate
CID 8984093
[2-(ethoxycarbonylamino)-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate
CID 2570918
[2-(3-methylsulfanylanilino)-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate
CID 16529575
[2-oxo-2-(1-thiophen-2-ylethylamino)ethyl] 2-(2-cyanophenyl)sulfanylbenzoate
CID 16529552
[2-(diethylamino)-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate
CID 2570877
(7-methyl-2-oxochromen-4-yl)methyl 2-(2-cyanophenyl)sulfanylbenzoate
CID 4281087
[2-(2,4-dimethylanilino)-2-oxoethyl] 2-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylbenzoate
CID 18893675
methyl 2-[[2-[2-(2-cyanophenyl)sulfanylbenzoyl]oxyacetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 2530918
[2-(2-cyano-4-nitroanilino)-2-oxoethyl] 2,4-dimethylbenzoate
CID 7796135
[2-(2,4-dimethylanilino)-2-oxoethyl] 2-oxo-1H-pyridine-3-carboxylate
CID 8786611

Frequently Asked Questions

What is the IUPAC name of [2-(2,4-dimethylanilino)-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate?
The IUPAC name of [2-(2,4-dimethylanilino)-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate (CID 4856275) is [2-(2,4-dimethylanilino)-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate.
What is the SMILES notation for [2-(2,4-dimethylanilino)-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate?
The canonical SMILES for [2-(2,4-dimethylanilino)-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate is Cc1ccc(NC(=O)COC(=O)c2ccccc2Sc2ccccc2C#N)c(C)c1.
What is the InChIKey of [2-(2,4-dimethylanilino)-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate?
The InChIKey is HSAOFJAADVRYEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N2O3S/c1-16-11-12-20(17(2)13-16)26-23(27)15-29-24(28)19-8-4-6-10-22(19)30-21-9-5-3-7-18(21)14-25/h3-13H,15H2,1-2H3,(H,26,27).
What are the key properties of [2-(2,4-dimethylanilino)-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate?
[2-(2,4-dimethylanilino)-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate has a molecular weight of 416.50 g/mol, XLogP of 5.12, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,4-dimethylanilino)-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate is sourced from PubChem (CID 4856275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).