[1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxo-2-thiophen-2-ylpyrrolidin-3-ylidene]-pyridin-4-ylmethanolate

C21H23N3O4S — CID 4298328

IUPAC[1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxo-2-thiophen-2-ylpyrrolidin-3-ylidene]-pyridin-4-ylmethanolate
SMILESO=C1C(=O)N(CCC[NH+]2CCOCC2)C(c2cccs2)C1=C([O-])c1ccncc1
InChIInChI=1S/C21H23N3O4S/c25-19(15-4-6-22-7-5-15)17-18(16-3-1-14-29-16)24(21(27)20(17)26)9-2-8-23-10-12-28-13-11-23/h1,3-7,14,18,25H,2,8-13H2
InChIKeyOYXUJDCRFCJWRS-UHFFFAOYSA-N
MW413.50 g/mol
LogP-0.33
Rot. Bonds6

About [1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxo-2-thiophen-2-ylpyrrolidin-3-ylidene]-pyridin-4-ylmethanolate

[1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxo-2-thiophen-2-ylpyrrolidin-3-ylidene]-pyridin-4-ylmethanolate (PubChem CID 4298328) has the molecular formula C21H23N3O4S and a molecular weight of 413.50 g/mol. Its IUPAC name is [1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxo-2-thiophen-2-ylpyrrolidin-3-ylidene]-pyridin-4-ylmethanolate.

Molecular Properties

Compound Name[1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxo-2-thiophen-2-ylpyrrolidin-3-ylidene]-pyridin-4-ylmethanolate
PubChem CID4298328
Molecular FormulaC21H23N3O4S
Molecular Weight413.50 g/mol
Exact Mass413.14
IUPAC Name[1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxo-2-thiophen-2-ylpyrrolidin-3-ylidene]-pyridin-4-ylmethanolate
SMILESO=C1C(=O)N(CCC[NH+]2CCOCC2)C(c2cccs2)C1=C([O-])c1ccncc1
InChIInChI=1S/C21H23N3O4S/c25-19(15-4-6-22-7-5-15)17-18(16-3-1-14-29-16)24(21(27)20(17)26)9-2-8-23-10-12-28-13-11-23/h1,3-7,14,18,25H,2,8-13H2
InChIKeyOYXUJDCRFCJWRS-UHFFFAOYSA-N
XLogP-0.33
TPSA87.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 5-0.33
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[4-(dimethylsulfamoyl)phenyl]-[1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxo-2-thiophen-2-ylpyrrolidin-3-ylidene]methanolate
CID 3320086
(E)-[1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxo-2-thiophen-2-ylpyrrolidin-3-ylidene]-(4-propan-2-yloxyphenyl)methanolate
CID 6230594
(E)-[1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxo-2-thiophen-2-ylpyrrolidin-3-ylidene]-(4-prop-2-enoxyphenyl)methanolate
CID 6180422
(E)-(4-methoxyphenyl)-[1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxo-2-thiophen-2-ylpyrrolidin-3-ylidene]methanolate
CID 6380996
[2-(5-methylfuran-2-yl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-pyridin-4-ylmethanolate
CID 3437002
[1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxo-2-thiophen-2-ylpyrrolidin-3-ylidene]-(4-propan-2-yloxyphenyl)methanolate
CID 4921272
[2-(2-fluorophenyl)-1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]-pyridin-4-ylmethanolate
CID 3407781
[2-(4-bromophenyl)-1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]-pyridin-4-ylmethanolate
CID 3652923
(3-methoxyphenyl)-[1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxo-2-pyridin-4-ylpyrrolidin-3-ylidene]methanolate
CID 4574748
4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(3-morpholin-4-ium-4-ylpropyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 4752973
(4-methylphenyl)-[2-(4-methylphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate
CID 3954687
(5R)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(2-morpholin-4-ium-4-ylethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 6996156

Frequently Asked Questions

What is the IUPAC name of [1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxo-2-thiophen-2-ylpyrrolidin-3-ylidene]-pyridin-4-ylmethanolate?
The IUPAC name of [1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxo-2-thiophen-2-ylpyrrolidin-3-ylidene]-pyridin-4-ylmethanolate (CID 4298328) is [1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxo-2-thiophen-2-ylpyrrolidin-3-ylidene]-pyridin-4-ylmethanolate.
What is the SMILES notation for [1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxo-2-thiophen-2-ylpyrrolidin-3-ylidene]-pyridin-4-ylmethanolate?
The canonical SMILES for [1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxo-2-thiophen-2-ylpyrrolidin-3-ylidene]-pyridin-4-ylmethanolate is O=C1C(=O)N(CCC[NH+]2CCOCC2)C(c2cccs2)C1=C([O-])c1ccncc1.
What is the InChIKey of [1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxo-2-thiophen-2-ylpyrrolidin-3-ylidene]-pyridin-4-ylmethanolate?
The InChIKey is OYXUJDCRFCJWRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O4S/c25-19(15-4-6-22-7-5-15)17-18(16-3-1-14-29-16)24(21(27)20(17)26)9-2-8-23-10-12-28-13-11-23/h1,3-7,14,18,25H,2,8-13H2.
What are the key properties of [1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxo-2-thiophen-2-ylpyrrolidin-3-ylidene]-pyridin-4-ylmethanolate?
[1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxo-2-thiophen-2-ylpyrrolidin-3-ylidene]-pyridin-4-ylmethanolate has a molecular weight of 413.50 g/mol, XLogP of -0.33, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxo-2-thiophen-2-ylpyrrolidin-3-ylidene]-pyridin-4-ylmethanolate is sourced from PubChem (CID 4298328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).