(4E,5S)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-(pyridin-4-ylmethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione

C29H24N2O4S — CID 98343777

About (4E,5S)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-(pyridin-4-ylmethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione

(4E,5S)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-(pyridin-4-ylmethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione (PubChem CID 98343777) has the molecular formula C29H24N2O4S and a molecular weight of 496.59 g/mol. Its IUPAC name is (4E,5S)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-(pyridin-4-ylmethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E,5S)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-(pyridin-4-ylmethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
• PubChem CID: 98343777
• Molecular Formula: C29H24N2O4S
• Molecular Weight: 496.59 g/mol
• Exact Mass: 496.15
• IUPAC Name: (4E,5S)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-(pyridin-4-ylmethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
• SMILES: Cc1cccc(COc2ccc(/C(O)=C3\C(=O)C(=O)N(Cc4ccncc4)[C@@H]3c3cccs3)cc2)c1
• InChI: InChI=1S/C29H24N2O4S/c1-19-4-2-5-21(16-19)18-35-23-9-7-22(8-10-23)27(32)25-26(24-6-3-15-36-24)31(29(34)28(25)33)17-20-11-13-30-14-12-20/h2-16,26,32H,17-18H2,1H3/b27-25+/t26-/m1/s1
• InChIKey: XGEGJSUUADXEMQ-CJJGVWJISA-N
• XLogP: 5.65
• TPSA: 79.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.59
LogP ≤ 5	5.65
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 (4E,5S)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-(pyridin-4-ylmethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione?

The IUPAC name of (4E,5S)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-(pyridin-4-ylmethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione (CID 98343777) is (4E,5S)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-(pyridin-4-ylmethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione.

What is the SMILES notation for (4E,5S)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-(pyridin-4-ylmethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione?

The canonical SMILES for (4E,5S)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-(pyridin-4-ylmethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione is Cc1cccc(COc2ccc(/C(O)=C3\C(=O)C(=O)N(Cc4ccncc4)[C@@H]3c3cccs3)cc2)c1.

What is the InChIKey of (4E,5S)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-(pyridin-4-ylmethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione?

The InChIKey is XGEGJSUUADXEMQ-CJJGVWJISA-N. The full InChI is InChI=1S/C29H24N2O4S/c1-19-4-2-5-21(16-19)18-35-23-9-7-22(8-10-23)27(32)25-26(24-6-3-15-36-24)31(29(34)28(25)33)17-20-11-13-30-14-12-20/h2-16,26,32H,17-18H2,1H3/b27-25+/t26-/m1/s1.

What are the key properties of (4E,5S)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-(pyridin-4-ylmethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione?

(4E,5S)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-(pyridin-4-ylmethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione has a molecular weight of 496.59 g/mol, XLogP of 5.65, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4E,5S)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-(pyridin-4-ylmethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 98343777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).