(4Z)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-(3-methylthiophen-2-yl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione

C26H26N2O4S — CID 108662478

About (4Z)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-(3-methylthiophen-2-yl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione

(4Z)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-(3-methylthiophen-2-yl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione (PubChem CID 108662478) has the molecular formula C26H26N2O4S and a molecular weight of 462.57 g/mol. Its IUPAC name is (4Z)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-(3-methylthiophen-2-yl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-(3-methylthiophen-2-yl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
• PubChem CID: 108662478
• Molecular Formula: C26H26N2O4S
• Molecular Weight: 462.57 g/mol
• Exact Mass: 462.16
• IUPAC Name: (4Z)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-(3-methylthiophen-2-yl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
• SMILES: Cc1ccsc1C1/C(=C(/O)c2cccc(OCC(C)C)c2)C(=O)C(=O)N1Cc1cccnc1
• InChI: InChI=1S/C26H26N2O4S/c1-16(2)15-32-20-8-4-7-19(12-20)23(29)21-22(25-17(3)9-11-33-25)28(26(31)24(21)30)14-18-6-5-10-27-13-18/h4-13,16,22,29H,14-15H2,1-3H3/b23-21-
• InChIKey: WCIHATMQBLBUHW-LNVKXUELSA-N
• XLogP: 5.11
• 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	5.11
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-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-(3-methylthiophen-2-yl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?

The IUPAC name of (4Z)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-(3-methylthiophen-2-yl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione (CID 108662478) is (4Z)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-(3-methylthiophen-2-yl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione.

What is the SMILES notation for (4Z)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-(3-methylthiophen-2-yl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?

The canonical SMILES for (4Z)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-(3-methylthiophen-2-yl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione is Cc1ccsc1C1/C(=C(/O)c2cccc(OCC(C)C)c2)C(=O)C(=O)N1Cc1cccnc1.

What is the InChIKey of (4Z)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-(3-methylthiophen-2-yl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?

The InChIKey is WCIHATMQBLBUHW-LNVKXUELSA-N. The full InChI is InChI=1S/C26H26N2O4S/c1-16(2)15-32-20-8-4-7-19(12-20)23(29)21-22(25-17(3)9-11-33-25)28(26(31)24(21)30)14-18-6-5-10-27-13-18/h4-13,16,22,29H,14-15H2,1-3H3/b23-21-.

What are the key properties of (4Z)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-(3-methylthiophen-2-yl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?

(4Z)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-(3-methylthiophen-2-yl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione has a molecular weight of 462.57 g/mol, XLogP of 5.11, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-(3-methylthiophen-2-yl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108662478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).