[2-oxo-2-(2-phenylsulfanylanilino)ethyl] 3,5-dimethylbenzoate

C23H21NO3S — CID 7749615

IUPAC[2-oxo-2-(2-phenylsulfanylanilino)ethyl] 3,5-dimethylbenzoate
SMILESCc1cc(C)cc(C(=O)OCC(=O)Nc2ccccc2Sc2ccccc2)c1
InChIInChI=1S/C23H21NO3S/c1-16-12-17(2)14-18(13-16)23(26)27-15-22(25)24-20-10-6-7-11-21(20)28-19-8-4-3-5-9-19/h3-14H,15H2,1-2H3,(H,24,25)
InChIKeyDMRJQJSIJSJISF-UHFFFAOYSA-N
MW391.49 g/mol
LogP5.25
Rot. Bonds6

About [2-oxo-2-(2-phenylsulfanylanilino)ethyl] 3,5-dimethylbenzoate

[2-oxo-2-(2-phenylsulfanylanilino)ethyl] 3,5-dimethylbenzoate (PubChem CID 7749615) has the molecular formula C23H21NO3S and a molecular weight of 391.49 g/mol. Its IUPAC name is [2-oxo-2-(2-phenylsulfanylanilino)ethyl] 3,5-dimethylbenzoate.

Molecular Properties

Compound Name[2-oxo-2-(2-phenylsulfanylanilino)ethyl] 3,5-dimethylbenzoate
PubChem CID7749615
Molecular FormulaC23H21NO3S
Molecular Weight391.49 g/mol
Exact Mass391.12
IUPAC Name[2-oxo-2-(2-phenylsulfanylanilino)ethyl] 3,5-dimethylbenzoate
SMILESCc1cc(C)cc(C(=O)OCC(=O)Nc2ccccc2Sc2ccccc2)c1
InChIInChI=1S/C23H21NO3S/c1-16-12-17(2)14-18(13-16)23(26)27-15-22(25)24-20-10-6-7-11-21(20)28-19-8-4-3-5-9-19/h3-14H,15H2,1-2H3,(H,24,25)
InChIKeyDMRJQJSIJSJISF-UHFFFAOYSA-N
XLogP5.25
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.49
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [2-oxo-2-(2-phenylsulfanylanilino)ethyl] 3,5-dimethylbenzoate 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-(2-phenylsulfanylanilino)ethyl] 3-chlorobenzoate
CID 7860058
[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 3,5-dimethylbenzoate
CID 8536179
[2-oxo-2-(2-phenylsulfanylanilino)ethyl] 5-acetylthiophene-2-carboxylate
CID 46659733
[2-oxo-2-(2-phenylsulfanylanilino)ethyl] 5-amino-3-methyl-1,2-oxazole-4-carboxylate
CID 46639171
[2-oxo-2-(2-phenylsulfanylanilino)ethyl] 4-oxopentanoate
CID 8627359
[2-oxo-2-(2-phenylsulfanylanilino)ethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate
CID 4856114
[2-[2-(4-chlorophenyl)sulfanylanilino]-2-oxoethyl] 3-methyl-4-nitrobenzoate
CID 2441428
[2-(2-nitroanilino)-2-oxoethyl] 3,5-dimethylbenzoate
CID 8536448
[2-oxo-2-(2-phenylsulfanylanilino)ethyl] 3-ethyl-5-methyl-1,2-oxazole-4-carboxylate
CID 7660611
[2-oxo-2-(2-phenylsulfanylanilino)ethyl] 5-bromo-3-methyl-1-benzofuran-2-carboxylate
CID 3458464
4-[2-oxo-2-(2-phenylsulfanylanilino)ethoxy]benzamide
CID 7931590
2-hydroxy-N-(2-phenylsulfanylphenyl)acetamide
CID 8006850

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2-phenylsulfanylanilino)ethyl] 3,5-dimethylbenzoate?
The IUPAC name of [2-oxo-2-(2-phenylsulfanylanilino)ethyl] 3,5-dimethylbenzoate (CID 7749615) is [2-oxo-2-(2-phenylsulfanylanilino)ethyl] 3,5-dimethylbenzoate.
What is the SMILES notation for [2-oxo-2-(2-phenylsulfanylanilino)ethyl] 3,5-dimethylbenzoate?
The canonical SMILES for [2-oxo-2-(2-phenylsulfanylanilino)ethyl] 3,5-dimethylbenzoate is Cc1cc(C)cc(C(=O)OCC(=O)Nc2ccccc2Sc2ccccc2)c1.
What is the InChIKey of [2-oxo-2-(2-phenylsulfanylanilino)ethyl] 3,5-dimethylbenzoate?
The InChIKey is DMRJQJSIJSJISF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21NO3S/c1-16-12-17(2)14-18(13-16)23(26)27-15-22(25)24-20-10-6-7-11-21(20)28-19-8-4-3-5-9-19/h3-14H,15H2,1-2H3,(H,24,25).
What are the key properties of [2-oxo-2-(2-phenylsulfanylanilino)ethyl] 3,5-dimethylbenzoate?
[2-oxo-2-(2-phenylsulfanylanilino)ethyl] 3,5-dimethylbenzoate has a molecular weight of 391.49 g/mol, XLogP of 5.25, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2-phenylsulfanylanilino)ethyl] 3,5-dimethylbenzoate is sourced from PubChem (CID 7749615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).