(4Z)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-pyridin-3-yl-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione

C26H26N2O4S — CID 108628506

About (4Z)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-pyridin-3-yl-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione

(4Z)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-pyridin-3-yl-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione (PubChem CID 108628506) has the molecular formula C26H26N2O4S and a molecular weight of 462.57 g/mol. Its IUPAC name is (4Z)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-pyridin-3-yl-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-pyridin-3-yl-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
• PubChem CID: 108628506
• Molecular Formula: C26H26N2O4S
• Molecular Weight: 462.57 g/mol
• Exact Mass: 462.16
• IUPAC Name: (4Z)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-pyridin-3-yl-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
• SMILES: CCOc1ccc(/C(O)=C2/C(=O)C(=O)N(Cc3cccs3)C2c2cccnc2)cc1C(C)C
• InChI: InChI=1S/C26H26N2O4S/c1-4-32-21-10-9-17(13-20(21)16(2)3)24(29)22-23(18-7-5-11-27-14-18)28(26(31)25(22)30)15-19-8-6-12-33-19/h5-14,16,23,29H,4,15H2,1-3H3/b24-22-
• InChIKey: YIRYALCXDDPIGH-GYHWCHFESA-N
• XLogP: 5.29
• TPSA: 79.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.57
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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 (4Z)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-pyridin-3-yl-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione?

The IUPAC name of (4Z)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-pyridin-3-yl-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione (CID 108628506) is (4Z)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-pyridin-3-yl-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione.

What is the SMILES notation for (4Z)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-pyridin-3-yl-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione?

The canonical SMILES for (4Z)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-pyridin-3-yl-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione is CCOc1ccc(/C(O)=C2/C(=O)C(=O)N(Cc3cccs3)C2c2cccnc2)cc1C(C)C.

What is the InChIKey of (4Z)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-pyridin-3-yl-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione?

The InChIKey is YIRYALCXDDPIGH-GYHWCHFESA-N. The full InChI is InChI=1S/C26H26N2O4S/c1-4-32-21-10-9-17(13-20(21)16(2)3)24(29)22-23(18-7-5-11-27-14-18)28(26(31)25(22)30)15-19-8-6-12-33-19/h5-14,16,23,29H,4,15H2,1-3H3/b24-22-.

What are the key properties of (4Z)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-pyridin-3-yl-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione?

(4Z)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-pyridin-3-yl-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione has a molecular weight of 462.57 g/mol, XLogP of 5.29, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-pyridin-3-yl-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108628506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).