[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-(4-acetamidophenyl)-1,3-dioxoisoindole-5-carboxylate

C24H19N3O6S — CID 2589988

IUPAC[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-(4-acetamidophenyl)-1,3-dioxoisoindole-5-carboxylate
SMILESCC(=O)Nc1ccc(N2C(=O)c3ccc(C(=O)OCC(=O)NCc4cccs4)cc3C2=O)cc1
InChIInChI=1S/C24H19N3O6S/c1-14(28)26-16-5-7-17(8-6-16)27-22(30)19-9-4-15(11-20(19)23(27)31)24(32)33-13-21(29)25-12-18-3-2-10-34-18/h2-11H,12-13H2,1H3,(H,25,29)(H,26,28)
InChIKeyMGMWWMGEMLAOFS-UHFFFAOYSA-N
MW477.50 g/mol
LogP2.98
Rot. Bonds7

About [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-(4-acetamidophenyl)-1,3-dioxoisoindole-5-carboxylate

[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-(4-acetamidophenyl)-1,3-dioxoisoindole-5-carboxylate (PubChem CID 2589988) has the molecular formula C24H19N3O6S and a molecular weight of 477.50 g/mol. Its IUPAC name is [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-(4-acetamidophenyl)-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-(4-acetamidophenyl)-1,3-dioxoisoindole-5-carboxylate
PubChem CID2589988
Molecular FormulaC24H19N3O6S
Molecular Weight477.50 g/mol
Exact Mass477.10
IUPAC Name[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-(4-acetamidophenyl)-1,3-dioxoisoindole-5-carboxylate
SMILESCC(=O)Nc1ccc(N2C(=O)c3ccc(C(=O)OCC(=O)NCc4cccs4)cc3C2=O)cc1
InChIInChI=1S/C24H19N3O6S/c1-14(28)26-16-5-7-17(8-6-16)27-22(30)19-9-4-15(11-20(19)23(27)31)24(32)33-13-21(29)25-12-18-3-2-10-34-18/h2-11H,12-13H2,1H3,(H,25,29)(H,26,28)
InChIKeyMGMWWMGEMLAOFS-UHFFFAOYSA-N
XLogP2.98
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.50
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 42967216
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
CID 2686987
ethyl 2-(4-acetamidophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 24530050
[2-(cycloheptylamino)-2-oxoethyl] 2-(4-acetamidophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 55304941
[2-(benzylamino)-2-oxoethyl] 2-(4-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 4801085
1,3-benzothiazol-2-ylmethyl 2-(4-acetamidophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 2486883
[2-(4-carbamoylanilino)-2-oxoethyl] 2-(4-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 2527399
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] naphthalene-2-carboxylate
CID 2480266
[2-(4-acetamidoanilino)-2-oxoethyl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate
CID 31280759
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 4-(5-methylpyrazol-1-yl)benzoate
CID 8553069
(4-acetamidophenyl) 1,3-dioxo-2-phenylisoindole-5-carboxylate
CID 19132744
[2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 2-(4-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 16506172

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-(4-acetamidophenyl)-1,3-dioxoisoindole-5-carboxylate?
The IUPAC name of [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-(4-acetamidophenyl)-1,3-dioxoisoindole-5-carboxylate (CID 2589988) is [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-(4-acetamidophenyl)-1,3-dioxoisoindole-5-carboxylate.
What is the SMILES notation for [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-(4-acetamidophenyl)-1,3-dioxoisoindole-5-carboxylate?
The canonical SMILES for [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-(4-acetamidophenyl)-1,3-dioxoisoindole-5-carboxylate is CC(=O)Nc1ccc(N2C(=O)c3ccc(C(=O)OCC(=O)NCc4cccs4)cc3C2=O)cc1.
What is the InChIKey of [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-(4-acetamidophenyl)-1,3-dioxoisoindole-5-carboxylate?
The InChIKey is MGMWWMGEMLAOFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N3O6S/c1-14(28)26-16-5-7-17(8-6-16)27-22(30)19-9-4-15(11-20(19)23(27)31)24(32)33-13-21(29)25-12-18-3-2-10-34-18/h2-11H,12-13H2,1H3,(H,25,29)(H,26,28).
What are the key properties of [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-(4-acetamidophenyl)-1,3-dioxoisoindole-5-carboxylate?
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-(4-acetamidophenyl)-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 477.50 g/mol, XLogP of 2.98, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-(4-acetamidophenyl)-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 2589988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).