(5R)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(2-morpholin-4-ium-4-ylethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione

C21H22BrN2O4S+ — CID 6996156

IUPAC(5R)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(2-morpholin-4-ium-4-ylethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
SMILESO=C1C(=O)N(CC[NH+]2CCOCC2)[C@@H](c2cccs2)C1=C(O)c1ccc(Br)cc1
InChIInChI=1S/C21H21BrN2O4S/c22-15-5-3-14(4-6-15)19(25)17-18(16-2-1-13-29-16)24(21(27)20(17)26)8-7-23-9-11-28-12-10-23/h1-6,13,18,25H,7-12H2/p+1/t18-/m0/s1
InChIKeyRFAQKUWMGPNDNG-SFHVURJKSA-O
MW478.39 g/mol
LogP1.85
Rot. Bonds5

About (5R)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(2-morpholin-4-ium-4-ylethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione

(5R)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(2-morpholin-4-ium-4-ylethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione (PubChem CID 6996156) has the molecular formula C21H22BrN2O4S+ and a molecular weight of 478.39 g/mol. Its IUPAC name is (5R)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(2-morpholin-4-ium-4-ylethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(5R)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(2-morpholin-4-ium-4-ylethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
PubChem CID6996156
Molecular FormulaC21H22BrN2O4S+
Molecular Weight478.39 g/mol
Exact Mass477.05
IUPAC Name(5R)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(2-morpholin-4-ium-4-ylethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
SMILESO=C1C(=O)N(CC[NH+]2CCOCC2)[C@@H](c2cccs2)C1=C(O)c1ccc(Br)cc1
InChIInChI=1S/C21H21BrN2O4S/c22-15-5-3-14(4-6-15)19(25)17-18(16-2-1-13-29-16)24(21(27)20(17)26)8-7-23-9-11-28-12-10-23/h1-6,13,18,25H,7-12H2/p+1/t18-/m0/s1
InChIKeyRFAQKUWMGPNDNG-SFHVURJKSA-O
XLogP1.85
TPSA71.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.39
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

(E)-(4-methoxyphenyl)-[1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxo-2-thiophen-2-ylpyrrolidin-3-ylidene]methanolate
CID 6380996
4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(3-morpholin-4-ium-4-ylpropyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 4752973
[1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxo-2-thiophen-2-ylpyrrolidin-3-ylidene]-(4-propan-2-yloxyphenyl)methanolate
CID 4921272
(4E,5R)-4-[hydroxy(phenyl)methylidene]-1-(2-morpholin-4-ium-4-ylethyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 7182517
[1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxo-2-thiophen-2-ylpyrrolidin-3-ylidene]-pyridin-4-ylmethanolate
CID 4298328
(4E,5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 5447628
[4-(dimethylsulfamoyl)phenyl]-[1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxo-2-thiophen-2-ylpyrrolidin-3-ylidene]methanolate
CID 3320086
4-[hydroxy-[(2S)-1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxo-2-phenylpyrrolidin-3-ylidene]methyl]-N,N-dimethylbenzenesulfonamide
CID 6971515
(5S)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(3-hydroxyphenyl)-1-(2-morpholin-4-ium-4-ylethyl)pyrrolidine-2,3-dione
CID 7410456
(E)-(4-bromophenyl)-[2-(3-bromophenyl)-1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate
CID 6071153
(4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-[2-(1H-indol-3-yl)ethyl]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 17038703
(E)-[1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxo-2-thiophen-2-ylpyrrolidin-3-ylidene]-(4-propan-2-yloxyphenyl)methanolate
CID 6230594

Frequently Asked Questions

What is the IUPAC name of (5R)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(2-morpholin-4-ium-4-ylethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione?
The IUPAC name of (5R)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(2-morpholin-4-ium-4-ylethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione (CID 6996156) is (5R)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(2-morpholin-4-ium-4-ylethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione.
What is the SMILES notation for (5R)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(2-morpholin-4-ium-4-ylethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione?
The canonical SMILES for (5R)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(2-morpholin-4-ium-4-ylethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione is O=C1C(=O)N(CC[NH+]2CCOCC2)[C@@H](c2cccs2)C1=C(O)c1ccc(Br)cc1.
What is the InChIKey of (5R)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(2-morpholin-4-ium-4-ylethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione?
The InChIKey is RFAQKUWMGPNDNG-SFHVURJKSA-O. The full InChI is InChI=1S/C21H21BrN2O4S/c22-15-5-3-14(4-6-15)19(25)17-18(16-2-1-13-29-16)24(21(27)20(17)26)8-7-23-9-11-28-12-10-23/h1-6,13,18,25H,7-12H2/p+1/t18-/m0/s1.
What are the key properties of (5R)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(2-morpholin-4-ium-4-ylethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione?
(5R)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(2-morpholin-4-ium-4-ylethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione has a molecular weight of 478.39 g/mol, XLogP of 1.85, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(2-morpholin-4-ium-4-ylethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 6996156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).