[2-(2,4-dimethylanilino)-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-3-methylsulfanylpropanoate

C22H28N2O5S — CID 3878685

IUPAC[2-(2,4-dimethylanilino)-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-3-methylsulfanylpropanoate
SMILESCSCC(C(=O)OCC(=O)Nc1ccc(C)cc1C)N1C(=O)C2CCCCC2C1=O
InChIInChI=1S/C22H28N2O5S/c1-13-8-9-17(14(2)10-13)23-19(25)11-29-22(28)18(12-30-3)24-20(26)15-6-4-5-7-16(15)21(24)27/h8-10,15-16,18H,4-7,11-12H2,1-3H3,(H,23,25)
InChIKeyDSWVHOHJQDXEKL-UHFFFAOYSA-N
MW432.54 g/mol
LogP2.69
Rot. Bonds7

About [2-(2,4-dimethylanilino)-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-3-methylsulfanylpropanoate

[2-(2,4-dimethylanilino)-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-3-methylsulfanylpropanoate (PubChem CID 3878685) has the molecular formula C22H28N2O5S and a molecular weight of 432.54 g/mol. Its IUPAC name is [2-(2,4-dimethylanilino)-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-3-methylsulfanylpropanoate.

Molecular Properties

Compound Name[2-(2,4-dimethylanilino)-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-3-methylsulfanylpropanoate
PubChem CID3878685
Molecular FormulaC22H28N2O5S
Molecular Weight432.54 g/mol
Exact Mass432.17
IUPAC Name[2-(2,4-dimethylanilino)-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-3-methylsulfanylpropanoate
SMILESCSCC(C(=O)OCC(=O)Nc1ccc(C)cc1C)N1C(=O)C2CCCCC2C1=O
InChIInChI=1S/C22H28N2O5S/c1-13-8-9-17(14(2)10-13)23-19(25)11-29-22(28)18(12-30-3)24-20(26)15-6-4-5-7-16(15)21(24)27/h8-10,15-16,18H,4-7,11-12H2,1-3H3,(H,23,25)
InChIKeyDSWVHOHJQDXEKL-UHFFFAOYSA-N
XLogP2.69
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.54
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze [2-(2,4-dimethylanilino)-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-3-methylsulfanylpropanoate with MolForge

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Related Compounds

[2-(2-methyl-4-pyrrolidin-1-ylanilino)-2-oxoethyl] (2S)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate
CID 46610638
[2-(2-methyl-4-nitroanilino)-2-oxoethyl] (2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 8846982
[2-(2,4-dimethylanilino)-2-oxoethyl] (2R)-2-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanoate
CID 11945502
[2-(2,4-dimethylanilino)-2-oxoethyl] cyclohexanecarboxylate
CID 2495268
[2-(2,5-dimethylanilino)-2-oxoethyl] 2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate
CID 2513895
[2-(3-methylanilino)-2-oxoethyl] (2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 8846732
[1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate
CID 55419464
[2-(3,4-dimethylanilino)-2-oxoethyl] (2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 7572511
2-cyclopentylsulfanyl-N-(2,4-dimethylphenyl)acetamide
CID 6456804
[2-(2,6-dimethylanilino)-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate
CID 55324128
[2-(2,4-dimethylanilino)-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 1182293
[2-(4-chloro-2-methylanilino)-2-oxoethyl] 3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 7635019

Frequently Asked Questions

What is the IUPAC name of [2-(2,4-dimethylanilino)-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-3-methylsulfanylpropanoate?
The IUPAC name of [2-(2,4-dimethylanilino)-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-3-methylsulfanylpropanoate (CID 3878685) is [2-(2,4-dimethylanilino)-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-3-methylsulfanylpropanoate.
What is the SMILES notation for [2-(2,4-dimethylanilino)-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-3-methylsulfanylpropanoate?
The canonical SMILES for [2-(2,4-dimethylanilino)-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-3-methylsulfanylpropanoate is CSCC(C(=O)OCC(=O)Nc1ccc(C)cc1C)N1C(=O)C2CCCCC2C1=O.
What is the InChIKey of [2-(2,4-dimethylanilino)-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-3-methylsulfanylpropanoate?
The InChIKey is DSWVHOHJQDXEKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O5S/c1-13-8-9-17(14(2)10-13)23-19(25)11-29-22(28)18(12-30-3)24-20(26)15-6-4-5-7-16(15)21(24)27/h8-10,15-16,18H,4-7,11-12H2,1-3H3,(H,23,25).
What are the key properties of [2-(2,4-dimethylanilino)-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-3-methylsulfanylpropanoate?
[2-(2,4-dimethylanilino)-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-3-methylsulfanylpropanoate has a molecular weight of 432.54 g/mol, XLogP of 2.69, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,4-dimethylanilino)-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-3-methylsulfanylpropanoate is sourced from PubChem (CID 3878685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).