(E)-[1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxo-2-thiophen-2-ylpyrrolidin-3-ylidene]-(4-prop-2-enoxyphenyl)methanolate

C25H28N2O5S — CID 6180422

IUPAC(E)-[1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxo-2-thiophen-2-ylpyrrolidin-3-ylidene]-(4-prop-2-enoxyphenyl)methanolate
SMILESC=CCOc1ccc(/C([O-])=C2\C(=O)C(=O)N(CCC[NH+]3CCOCC3)C2c2cccs2)cc1
InChIInChI=1S/C25H28N2O5S/c1-2-14-32-19-8-6-18(7-9-19)23(28)21-22(20-5-3-17-33-20)27(25(30)24(21)29)11-4-10-26-12-15-31-16-13-26/h2-3,5-9,17,22,28H,1,4,10-16H2/b23-21+
InChIKeyAVYRGYKHPARGPA-XTQSDGFTSA-N
MW468.58 g/mol
LogP0.84
Rot. Bonds9

About (E)-[1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxo-2-thiophen-2-ylpyrrolidin-3-ylidene]-(4-prop-2-enoxyphenyl)methanolate

(E)-[1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxo-2-thiophen-2-ylpyrrolidin-3-ylidene]-(4-prop-2-enoxyphenyl)methanolate (PubChem CID 6180422) has the molecular formula C25H28N2O5S and a molecular weight of 468.58 g/mol. Its IUPAC name is (E)-[1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxo-2-thiophen-2-ylpyrrolidin-3-ylidene]-(4-prop-2-enoxyphenyl)methanolate.

Molecular Properties

Compound Name(E)-[1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxo-2-thiophen-2-ylpyrrolidin-3-ylidene]-(4-prop-2-enoxyphenyl)methanolate
PubChem CID6180422
Molecular FormulaC25H28N2O5S
Molecular Weight468.58 g/mol
Exact Mass468.17
IUPAC Name(E)-[1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxo-2-thiophen-2-ylpyrrolidin-3-ylidene]-(4-prop-2-enoxyphenyl)methanolate
SMILESC=CCOc1ccc(/C([O-])=C2\C(=O)C(=O)N(CCC[NH+]3CCOCC3)C2c2cccs2)cc1
InChIInChI=1S/C25H28N2O5S/c1-2-14-32-19-8-6-18(7-9-19)23(28)21-22(20-5-3-17-33-20)27(25(30)24(21)29)11-4-10-26-12-15-31-16-13-26/h2-3,5-9,17,22,28H,1,4,10-16H2/b23-21+
InChIKeyAVYRGYKHPARGPA-XTQSDGFTSA-N
XLogP0.84
TPSA83.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.58
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-[1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxo-2-thiophen-2-ylpyrrolidin-3-ylidene]-(4-propan-2-yloxyphenyl)methanolate
CID 6230594
[1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxo-2-thiophen-2-ylpyrrolidin-3-ylidene]-pyridin-4-ylmethanolate
CID 4298328
(4-ethoxyphenyl)-[1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxo-2-(4-prop-2-enoxyphenyl)pyrrolidin-3-ylidene]methanolate
CID 4044215
(E)-(4-methoxyphenyl)-[1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxo-2-thiophen-2-ylpyrrolidin-3-ylidene]methanolate
CID 6380996
[4-(dimethylsulfamoyl)phenyl]-[1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxo-2-thiophen-2-ylpyrrolidin-3-ylidene]methanolate
CID 3320086
[1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxo-2-thiophen-2-ylpyrrolidin-3-ylidene]-(4-propan-2-yloxyphenyl)methanolate
CID 4921272
(E)-[1-[2-(dimethylazaniumyl)ethyl]-4,5-dioxo-2-thiophen-2-ylpyrrolidin-3-ylidene]-(4-prop-2-enoxyphenyl)methanolate
CID 6369538
(E)-(4-fluorophenyl)-[1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxo-2-(3-prop-2-enoxyphenyl)pyrrolidin-3-ylidene]methanolate
CID 6313335
(E)-(4-ethoxyphenyl)-[2-(4-ethoxyphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate
CID 6152732
(E)-[1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxo-2-(4-propan-2-yloxyphenyl)pyrrolidin-3-ylidene]-(4-prop-2-enoxyphenyl)methanolate
CID 6376977
4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 2926236
4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(3-morpholin-4-ium-4-ylpropyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 4752973

Frequently Asked Questions

What is the IUPAC name of (E)-[1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxo-2-thiophen-2-ylpyrrolidin-3-ylidene]-(4-prop-2-enoxyphenyl)methanolate?
The IUPAC name of (E)-[1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxo-2-thiophen-2-ylpyrrolidin-3-ylidene]-(4-prop-2-enoxyphenyl)methanolate (CID 6180422) is (E)-[1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxo-2-thiophen-2-ylpyrrolidin-3-ylidene]-(4-prop-2-enoxyphenyl)methanolate.
What is the SMILES notation for (E)-[1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxo-2-thiophen-2-ylpyrrolidin-3-ylidene]-(4-prop-2-enoxyphenyl)methanolate?
The canonical SMILES for (E)-[1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxo-2-thiophen-2-ylpyrrolidin-3-ylidene]-(4-prop-2-enoxyphenyl)methanolate is C=CCOc1ccc(/C([O-])=C2\C(=O)C(=O)N(CCC[NH+]3CCOCC3)C2c2cccs2)cc1.
What is the InChIKey of (E)-[1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxo-2-thiophen-2-ylpyrrolidin-3-ylidene]-(4-prop-2-enoxyphenyl)methanolate?
The InChIKey is AVYRGYKHPARGPA-XTQSDGFTSA-N. The full InChI is InChI=1S/C25H28N2O5S/c1-2-14-32-19-8-6-18(7-9-19)23(28)21-22(20-5-3-17-33-20)27(25(30)24(21)29)11-4-10-26-12-15-31-16-13-26/h2-3,5-9,17,22,28H,1,4,10-16H2/b23-21+.
What are the key properties of (E)-[1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxo-2-thiophen-2-ylpyrrolidin-3-ylidene]-(4-prop-2-enoxyphenyl)methanolate?
(E)-[1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxo-2-thiophen-2-ylpyrrolidin-3-ylidene]-(4-prop-2-enoxyphenyl)methanolate has a molecular weight of 468.58 g/mol, XLogP of 0.84, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-[1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxo-2-thiophen-2-ylpyrrolidin-3-ylidene]-(4-prop-2-enoxyphenyl)methanolate is sourced from PubChem (CID 6180422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).