(4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-5-(3-methylthiophen-2-yl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione

C27H28N2O3S — CID 108662612

About (4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-5-(3-methylthiophen-2-yl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione

(4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-5-(3-methylthiophen-2-yl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione (PubChem CID 108662612) has the molecular formula C27H28N2O3S and a molecular weight of 460.60 g/mol. Its IUPAC name is (4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-5-(3-methylthiophen-2-yl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-5-(3-methylthiophen-2-yl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
• PubChem CID: 108662612
• Molecular Formula: C27H28N2O3S
• Molecular Weight: 460.60 g/mol
• Exact Mass: 460.18
• IUPAC Name: (4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-5-(3-methylthiophen-2-yl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
• SMILES: Cc1ccc(C(C)(C)C)cc1/C(O)=C1\C(=O)C(=O)N(Cc2ccncc2)C1c1sccc1C
• InChI: InChI=1S/C27H28N2O3S/c1-16-6-7-19(27(3,4)5)14-20(16)23(30)21-22(25-17(2)10-13-33-25)29(26(32)24(21)31)15-18-8-11-28-12-9-18/h6-14,22,30H,15H2,1-5H3/b23-21+
• InChIKey: LKBSPQILFPDFQB-XTQSDGFTSA-N
• XLogP: 5.68
• TPSA: 70.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.60
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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 (4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-5-(3-methylthiophen-2-yl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-5-(3-methylthiophen-2-yl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione (CID 108662612) is (4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-5-(3-methylthiophen-2-yl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione.

What is the SMILES notation for (4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-5-(3-methylthiophen-2-yl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione?

The canonical SMILES for (4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-5-(3-methylthiophen-2-yl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione is Cc1ccc(C(C)(C)C)cc1/C(O)=C1\C(=O)C(=O)N(Cc2ccncc2)C1c1sccc1C.

What is the InChIKey of (4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-5-(3-methylthiophen-2-yl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione?

The InChIKey is LKBSPQILFPDFQB-XTQSDGFTSA-N. The full InChI is InChI=1S/C27H28N2O3S/c1-16-6-7-19(27(3,4)5)14-20(16)23(30)21-22(25-17(2)10-13-33-25)29(26(32)24(21)31)15-18-8-11-28-12-9-18/h6-14,22,30H,15H2,1-5H3/b23-21+.

What are the key properties of (4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-5-(3-methylthiophen-2-yl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione?

(4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-5-(3-methylthiophen-2-yl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione has a molecular weight of 460.60 g/mol, XLogP of 5.68, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-5-(3-methylthiophen-2-yl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108662612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).