1-[2-(dimethylamino)ethyl]-4-[(2,8-dimethylimidazo[1,2-a]pyridin-3-yl)-hydroxymethylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione

C22H24N4O3S — CID 3704433

About 1-[2-(dimethylamino)ethyl]-4-[(2,8-dimethylimidazo[1,2-a]pyridin-3-yl)-hydroxymethylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione

1-[2-(dimethylamino)ethyl]-4-[(2,8-dimethylimidazo[1,2-a]pyridin-3-yl)-hydroxymethylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione (PubChem CID 3704433) has the molecular formula C22H24N4O3S and a molecular weight of 424.53 g/mol. Its IUPAC name is 1-[2-(dimethylamino)ethyl]-4-[(2,8-dimethylimidazo[1,2-a]pyridin-3-yl)-hydroxymethylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: 1-[2-(dimethylamino)ethyl]-4-[(2,8-dimethylimidazo[1,2-a]pyridin-3-yl)-hydroxymethylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
• PubChem CID: 3704433
• Molecular Formula: C22H24N4O3S
• Molecular Weight: 424.53 g/mol
• Exact Mass: 424.16
• IUPAC Name: 1-[2-(dimethylamino)ethyl]-4-[(2,8-dimethylimidazo[1,2-a]pyridin-3-yl)-hydroxymethylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
• SMILES: Cc1nc2c(C)cccn2c1C(O)=C1C(=O)C(=O)N(CCN(C)C)C1c1cccs1
• InChI: InChI=1S/C22H24N4O3S/c1-13-7-5-9-25-17(14(2)23-21(13)25)19(27)16-18(15-8-6-12-30-15)26(11-10-24(3)4)22(29)20(16)28/h5-9,12,18,27H,10-11H2,1-4H3
• InChIKey: AIEMMAGEWQQJBG-UHFFFAOYSA-N
• XLogP: 3.00
• TPSA: 78.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	424.53
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)ethyl]-4-[(2,8-dimethylimidazo[1,2-a]pyridin-3-yl)-hydroxymethylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione?

The IUPAC name of 1-[2-(dimethylamino)ethyl]-4-[(2,8-dimethylimidazo[1,2-a]pyridin-3-yl)-hydroxymethylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione (CID 3704433) is 1-[2-(dimethylamino)ethyl]-4-[(2,8-dimethylimidazo[1,2-a]pyridin-3-yl)-hydroxymethylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione.

What is the SMILES notation for 1-[2-(dimethylamino)ethyl]-4-[(2,8-dimethylimidazo[1,2-a]pyridin-3-yl)-hydroxymethylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione?

The canonical SMILES for 1-[2-(dimethylamino)ethyl]-4-[(2,8-dimethylimidazo[1,2-a]pyridin-3-yl)-hydroxymethylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione is Cc1nc2c(C)cccn2c1C(O)=C1C(=O)C(=O)N(CCN(C)C)C1c1cccs1.

What is the InChIKey of 1-[2-(dimethylamino)ethyl]-4-[(2,8-dimethylimidazo[1,2-a]pyridin-3-yl)-hydroxymethylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione?

The InChIKey is AIEMMAGEWQQJBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O3S/c1-13-7-5-9-25-17(14(2)23-21(13)25)19(27)16-18(15-8-6-12-30-15)26(11-10-24(3)4)22(29)20(16)28/h5-9,12,18,27H,10-11H2,1-4H3.

What are the key properties of 1-[2-(dimethylamino)ethyl]-4-[(2,8-dimethylimidazo[1,2-a]pyridin-3-yl)-hydroxymethylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione?

1-[2-(dimethylamino)ethyl]-4-[(2,8-dimethylimidazo[1,2-a]pyridin-3-yl)-hydroxymethylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione has a molecular weight of 424.53 g/mol, XLogP of 3.00, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(dimethylamino)ethyl]-4-[(2,8-dimethylimidazo[1,2-a]pyridin-3-yl)-hydroxymethylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 3704433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).