1-[2-(diethylamino)ethyl]-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione

C23H26N4O3S — CID 3266603

IUPAC1-[2-(diethylamino)ethyl]-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
SMILESCCN(CC)CCN1C(=O)C(=O)C(=C(O)c2c(C)nc3ccccn23)C1c1cccs1
InChIInChI=1S/C23H26N4O3S/c1-4-25(5-2)12-13-27-20(16-9-8-14-31-16)18(22(29)23(27)30)21(28)19-15(3)24-17-10-6-7-11-26(17)19/h6-11,14,20,28H,4-5,12-13H2,1-3H3
InChIKeyACVAEEJJVHWEEU-UHFFFAOYSA-N
MW438.55 g/mol
LogP3.47
Rot. Bonds7

About 1-[2-(diethylamino)ethyl]-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione

1-[2-(diethylamino)ethyl]-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione (PubChem CID 3266603) has the molecular formula C23H26N4O3S and a molecular weight of 438.55 g/mol. Its IUPAC name is 1-[2-(diethylamino)ethyl]-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name1-[2-(diethylamino)ethyl]-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
PubChem CID3266603
Molecular FormulaC23H26N4O3S
Molecular Weight438.55 g/mol
Exact Mass438.17
IUPAC Name1-[2-(diethylamino)ethyl]-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
SMILESCCN(CC)CCN1C(=O)C(=O)C(=C(O)c2c(C)nc3ccccn23)C1c1cccs1
InChIInChI=1S/C23H26N4O3S/c1-4-25(5-2)12-13-27-20(16-9-8-14-31-16)18(22(29)23(27)30)21(28)19-15(3)24-17-10-6-7-11-26(17)19/h6-11,14,20,28H,4-5,12-13H2,1-3H3
InChIKeyACVAEEJJVHWEEU-UHFFFAOYSA-N
XLogP3.47
TPSA78.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.55
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

(4E)-1-[2-(diethylamino)ethyl]-5-(2-fluorophenyl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]pyrrolidine-2,3-dione
CID 6188535
(4E,5S)-5-(4-chlorophenyl)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]pyrrolidine-2,3-dione
CID 40865139
1-[2-(diethylamino)ethyl]-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 3482434
(5R)-5-(3-bromophenyl)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]pyrrolidine-2,3-dione
CID 28747604
(5R)-1-[3-(diethylamino)propyl]-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 28748017
(4E)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione
CID 6188528
1-[2-(diethylamino)ethyl]-5-(2,5-dimethoxyphenyl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]pyrrolidine-2,3-dione
CID 4236262
(4Z)-1-[2-(diethylamino)ethyl]-4-[hydroxy(pyridin-4-yl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 6271480
(5R)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione
CID 28747179
(5S)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione
CID 28747177
1-[2-(dimethylamino)ethyl]-4-[(2,8-dimethylimidazo[1,2-a]pyridin-3-yl)-hydroxymethylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 3704433
(4E,5S)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 98386496

Frequently Asked Questions

What is the IUPAC name of 1-[2-(diethylamino)ethyl]-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione?
The IUPAC name of 1-[2-(diethylamino)ethyl]-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione (CID 3266603) is 1-[2-(diethylamino)ethyl]-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione.
What is the SMILES notation for 1-[2-(diethylamino)ethyl]-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione?
The canonical SMILES for 1-[2-(diethylamino)ethyl]-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione is CCN(CC)CCN1C(=O)C(=O)C(=C(O)c2c(C)nc3ccccn23)C1c1cccs1.
What is the InChIKey of 1-[2-(diethylamino)ethyl]-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione?
The InChIKey is ACVAEEJJVHWEEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O3S/c1-4-25(5-2)12-13-27-20(16-9-8-14-31-16)18(22(29)23(27)30)21(28)19-15(3)24-17-10-6-7-11-26(17)19/h6-11,14,20,28H,4-5,12-13H2,1-3H3.
What are the key properties of 1-[2-(diethylamino)ethyl]-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione?
1-[2-(diethylamino)ethyl]-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione has a molecular weight of 438.55 g/mol, XLogP of 3.47, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(diethylamino)ethyl]-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 3266603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).