(4Z)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-1-[4-(4-methylpiperazin-1-yl)phenyl]-5-thiophen-2-ylpyrrolidine-2,3-dione

C28H29N3O4S — CID 108721773

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

(4Z)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-1-[4-(4-methylpiperazin-1-yl)phenyl]-5-thiophen-2-ylpyrrolidine-2,3-dione (PubChem CID 108721773) has the molecular formula C28H29N3O4S and a molecular weight of 503.62 g/mol. Its IUPAC name is (4Z)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-1-[4-(4-methylpiperazin-1-yl)phenyl]-5-thiophen-2-ylpyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-1-[4-(4-methylpiperazin-1-yl)phenyl]-5-thiophen-2-ylpyrrolidine-2,3-dione
• PubChem CID: 108721773
• Molecular Formula: C28H29N3O4S
• Molecular Weight: 503.62 g/mol
• Exact Mass: 503.19
• IUPAC Name: (4Z)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-1-[4-(4-methylpiperazin-1-yl)phenyl]-5-thiophen-2-ylpyrrolidine-2,3-dione
• SMILES: COc1ccc(C)cc1/C(O)=C1/C(=O)C(=O)N(c2ccc(N3CCN(C)CC3)cc2)C1c1cccs1
• InChI: InChI=1S/C28H29N3O4S/c1-18-6-11-22(35-3)21(17-18)26(32)24-25(23-5-4-16-36-23)31(28(34)27(24)33)20-9-7-19(8-10-20)30-14-12-29(2)13-15-30/h4-11,16-17,25,32H,12-15H2,1-3H3/b26-24-
• InChIKey: WVRIHKVRTXNXAN-LCUIJRPUSA-N
• XLogP: 4.44
• TPSA: 73.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.62
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-1-[4-(4-methylpiperazin-1-yl)phenyl]-5-thiophen-2-ylpyrrolidine-2,3-dione?

The IUPAC name of (4Z)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-1-[4-(4-methylpiperazin-1-yl)phenyl]-5-thiophen-2-ylpyrrolidine-2,3-dione (CID 108721773) is (4Z)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-1-[4-(4-methylpiperazin-1-yl)phenyl]-5-thiophen-2-ylpyrrolidine-2,3-dione.

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

The canonical SMILES for (4Z)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-1-[4-(4-methylpiperazin-1-yl)phenyl]-5-thiophen-2-ylpyrrolidine-2,3-dione is COc1ccc(C)cc1/C(O)=C1/C(=O)C(=O)N(c2ccc(N3CCN(C)CC3)cc2)C1c1cccs1.

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

The InChIKey is WVRIHKVRTXNXAN-LCUIJRPUSA-N. The full InChI is InChI=1S/C28H29N3O4S/c1-18-6-11-22(35-3)21(17-18)26(32)24-25(23-5-4-16-36-23)31(28(34)27(24)33)20-9-7-19(8-10-20)30-14-12-29(2)13-15-30/h4-11,16-17,25,32H,12-15H2,1-3H3/b26-24-.

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

(4Z)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-1-[4-(4-methylpiperazin-1-yl)phenyl]-5-thiophen-2-ylpyrrolidine-2,3-dione has a molecular weight of 503.62 g/mol, XLogP of 4.44, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-1-[4-(4-methylpiperazin-1-yl)phenyl]-5-thiophen-2-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108721773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).