[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate

C24H20N2O5S — CID 42967216

IUPAC[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate
SMILESCc1ccc(C)c(N2C(=O)c3ccc(C(=O)OCC(=O)NCc4cccs4)cc3C2=O)c1
InChIInChI=1S/C24H20N2O5S/c1-14-5-6-15(2)20(10-14)26-22(28)18-8-7-16(11-19(18)23(26)29)24(30)31-13-21(27)25-12-17-4-3-9-32-17/h3-11H,12-13H2,1-2H3,(H,25,27)
InChIKeyUTSARFXRGNHPNT-UHFFFAOYSA-N
MW448.50 g/mol
LogP3.64
Rot. Bonds6

About [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate

[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate (PubChem CID 42967216) has the molecular formula C24H20N2O5S and a molecular weight of 448.50 g/mol. Its IUPAC name is [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate
PubChem CID42967216
Molecular FormulaC24H20N2O5S
Molecular Weight448.50 g/mol
Exact Mass448.11
IUPAC Name[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate
SMILESCc1ccc(C)c(N2C(=O)c3ccc(C(=O)OCC(=O)NCc4cccs4)cc3C2=O)c1
InChIInChI=1S/C24H20N2O5S/c1-14-5-6-15(2)20(10-14)26-22(28)18-8-7-16(11-19(18)23(26)29)24(30)31-13-21(27)25-12-17-4-3-9-32-17/h3-11H,12-13H2,1-2H3,(H,25,27)
InChIKeyUTSARFXRGNHPNT-UHFFFAOYSA-N
XLogP3.64
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.50
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-(furan-2-ylmethylamino)-2-oxoethyl] 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 2634273
[2-oxo-2-(prop-2-ynylamino)ethyl] 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 8885865
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-(4-acetamidophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 2589988
[2-(4-methylanilino)-2-oxoethyl] 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 1179094
[2-(ethylcarbamoylamino)-2-oxoethyl] 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 2590413
[2-(3,5-dimethylanilino)-2-oxoethyl] 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 4857890
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
CID 2686987
methyl 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 823424
[2-(butylamino)-2-oxoethyl] 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 2593286
[2-(2-methoxyethylamino)-2-oxoethyl] 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 2593270
2-phenoxyethyl 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 7270492
[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 42967215

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate?
The IUPAC name of [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate (CID 42967216) is [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate.
What is the SMILES notation for [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate?
The canonical SMILES for [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate is Cc1ccc(C)c(N2C(=O)c3ccc(C(=O)OCC(=O)NCc4cccs4)cc3C2=O)c1.
What is the InChIKey of [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate?
The InChIKey is UTSARFXRGNHPNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N2O5S/c1-14-5-6-15(2)20(10-14)26-22(28)18-8-7-16(11-19(18)23(26)29)24(30)31-13-21(27)25-12-17-4-3-9-32-17/h3-11H,12-13H2,1-2H3,(H,25,27).
What are the key properties of [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate?
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 448.50 g/mol, XLogP of 3.64, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 42967216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).