(4Z)-1-[4-(dimethylamino)phenyl]-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione

C26H26N2O4S — CID 108586994

About (4Z)-1-[4-(dimethylamino)phenyl]-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione

(4Z)-1-[4-(dimethylamino)phenyl]-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione (PubChem CID 108586994) has the molecular formula C26H26N2O4S and a molecular weight of 462.57 g/mol. Its IUPAC name is (4Z)-1-[4-(dimethylamino)phenyl]-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-1-[4-(dimethylamino)phenyl]-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
• PubChem CID: 108586994
• Molecular Formula: C26H26N2O4S
• Molecular Weight: 462.57 g/mol
• Exact Mass: 462.16
• IUPAC Name: (4Z)-1-[4-(dimethylamino)phenyl]-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
• SMILES: COc1c(C)cc(C)cc1/C(O)=C1/C(=O)C(=O)N(c2ccc(N(C)C)cc2)C1c1cccs1
• InChI: InChI=1S/C26H26N2O4S/c1-15-13-16(2)25(32-5)19(14-15)23(29)21-22(20-7-6-12-33-20)28(26(31)24(21)30)18-10-8-17(9-11-18)27(3)4/h6-14,22,29H,1-5H3/b23-21-
• InChIKey: WWITWPYUEGNQKR-LNVKXUELSA-N
• XLogP: 5.07
• TPSA: 70.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.57
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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)-1-[4-(dimethylamino)phenyl]-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione?

The IUPAC name of (4Z)-1-[4-(dimethylamino)phenyl]-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione (CID 108586994) is (4Z)-1-[4-(dimethylamino)phenyl]-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione.

What is the SMILES notation for (4Z)-1-[4-(dimethylamino)phenyl]-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione?

The canonical SMILES for (4Z)-1-[4-(dimethylamino)phenyl]-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione is COc1c(C)cc(C)cc1/C(O)=C1/C(=O)C(=O)N(c2ccc(N(C)C)cc2)C1c1cccs1.

What is the InChIKey of (4Z)-1-[4-(dimethylamino)phenyl]-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione?

The InChIKey is WWITWPYUEGNQKR-LNVKXUELSA-N. The full InChI is InChI=1S/C26H26N2O4S/c1-15-13-16(2)25(32-5)19(14-15)23(29)21-22(20-7-6-12-33-20)28(26(31)24(21)30)18-10-8-17(9-11-18)27(3)4/h6-14,22,29H,1-5H3/b23-21-.

What are the key properties of (4Z)-1-[4-(dimethylamino)phenyl]-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione?

(4Z)-1-[4-(dimethylamino)phenyl]-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione has a molecular weight of 462.57 g/mol, XLogP of 5.07, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-1-[4-(dimethylamino)phenyl]-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108586994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).