[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate

C19H16N2O5S — CID 2686987

IUPAC[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
SMILESC=CCN1C(=O)c2ccc(C(=O)OCC(=O)NCc3cccs3)cc2C1=O
InChIInChI=1S/C19H16N2O5S/c1-2-7-21-17(23)14-6-5-12(9-15(14)18(21)24)19(25)26-11-16(22)20-10-13-4-3-8-27-13/h2-6,8-9H,1,7,10-11H2,(H,20,22)
InChIKeyDMLSQTKIWUJHMX-UHFFFAOYSA-N
MW384.41 g/mol
LogP2.00
Rot. Bonds7

About [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate

[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate (PubChem CID 2686987) has the molecular formula C19H16N2O5S and a molecular weight of 384.41 g/mol. Its IUPAC name is [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
PubChem CID2686987
Molecular FormulaC19H16N2O5S
Molecular Weight384.41 g/mol
Exact Mass384.08
IUPAC Name[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
SMILESC=CCN1C(=O)c2ccc(C(=O)OCC(=O)NCc3cccs3)cc2C1=O
InChIInChI=1S/C19H16N2O5S/c1-2-7-21-17(23)14-6-5-12(9-15(14)18(21)24)19(25)26-11-16(22)20-10-13-4-3-8-27-13/h2-6,8-9H,1,7,10-11H2,(H,20,22)
InChIKeyDMLSQTKIWUJHMX-UHFFFAOYSA-N
XLogP2.00
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.41
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-(furan-2-ylmethylamino)-2-oxoethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
CID 7359871
[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
CID 2642645
[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
CID 7738520
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-(4-acetamidophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 2589988
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 42967216
[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
CID 2685394
[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
CID 16510628
[2-(2,6-diethylanilino)-2-oxoethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
CID 7359875
[2-oxo-2-(2-phenylanilino)ethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
CID 16510641
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] naphthalene-2-carboxylate
CID 2480266
[2-(3,4-dichloroanilino)-2-oxoethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
CID 16510733
[2-(1-methoxypropan-2-ylamino)-2-oxoethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
CID 18085634

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate?
The IUPAC name of [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate (CID 2686987) is [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate.
What is the SMILES notation for [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate?
The canonical SMILES for [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate is C=CCN1C(=O)c2ccc(C(=O)OCC(=O)NCc3cccs3)cc2C1=O.
What is the InChIKey of [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate?
The InChIKey is DMLSQTKIWUJHMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O5S/c1-2-7-21-17(23)14-6-5-12(9-15(14)18(21)24)19(25)26-11-16(22)20-10-13-4-3-8-27-13/h2-6,8-9H,1,7,10-11H2,(H,20,22).
What are the key properties of [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate?
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate has a molecular weight of 384.41 g/mol, XLogP of 2.00, 7 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] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate is sourced from PubChem (CID 2686987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).