(4E)-1-cyclopentyl-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione

C25H29NO4S — CID 108624600

About (4E)-1-cyclopentyl-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione

(4E)-1-cyclopentyl-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione (PubChem CID 108624600) has the molecular formula C25H29NO4S and a molecular weight of 439.58 g/mol. Its IUPAC name is (4E)-1-cyclopentyl-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-1-cyclopentyl-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
• PubChem CID: 108624600
• Molecular Formula: C25H29NO4S
• Molecular Weight: 439.58 g/mol
• Exact Mass: 439.18
• IUPAC Name: (4E)-1-cyclopentyl-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
• SMILES: COc1cc(C)c(/C(O)=C2\C(=O)C(=O)N(C3CCCC3)C2c2cccs2)cc1C(C)C
• InChI: InChI=1S/C25H29NO4S/c1-14(2)17-13-18(15(3)12-19(17)30-4)23(27)21-22(20-10-7-11-31-20)26(25(29)24(21)28)16-8-5-6-9-16/h7,10-14,16,22,27H,5-6,8-9H2,1-4H3/b23-21+
• InChIKey: ZEHRVKLOEXRQCH-XTQSDGFTSA-N
• XLogP: 5.55
• TPSA: 66.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	439.58
LogP ≤ 5	5.55
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)-1-cyclopentyl-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione?

The IUPAC name of (4E)-1-cyclopentyl-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione (CID 108624600) is (4E)-1-cyclopentyl-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione.

What is the SMILES notation for (4E)-1-cyclopentyl-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione?

The canonical SMILES for (4E)-1-cyclopentyl-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione is COc1cc(C)c(/C(O)=C2\C(=O)C(=O)N(C3CCCC3)C2c2cccs2)cc1C(C)C.

What is the InChIKey of (4E)-1-cyclopentyl-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione?

The InChIKey is ZEHRVKLOEXRQCH-XTQSDGFTSA-N. The full InChI is InChI=1S/C25H29NO4S/c1-14(2)17-13-18(15(3)12-19(17)30-4)23(27)21-22(20-10-7-11-31-20)26(25(29)24(21)28)16-8-5-6-9-16/h7,10-14,16,22,27H,5-6,8-9H2,1-4H3/b23-21+.

What are the key properties of (4E)-1-cyclopentyl-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione?

(4E)-1-cyclopentyl-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione has a molecular weight of 439.58 g/mol, XLogP of 5.55, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-1-cyclopentyl-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108624600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).