(4E,5R)-1-[2-(diethylamino)ethyl]-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione

C29H32N2O4S — CID 98348194

About (4E,5R)-1-[2-(diethylamino)ethyl]-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione

(4E,5R)-1-[2-(diethylamino)ethyl]-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione (PubChem CID 98348194) has the molecular formula C29H32N2O4S and a molecular weight of 504.65 g/mol. Its IUPAC name is (4E,5R)-1-[2-(diethylamino)ethyl]-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E,5R)-1-[2-(diethylamino)ethyl]-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
• PubChem CID: 98348194
• Molecular Formula: C29H32N2O4S
• Molecular Weight: 504.65 g/mol
• Exact Mass: 504.21
• IUPAC Name: (4E,5R)-1-[2-(diethylamino)ethyl]-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
• SMILES: CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCc3cccc(C)c3)cc2)[C@@H]1c1cccs1
• InChI: InChI=1S/C29H32N2O4S/c1-4-30(5-2)15-16-31-26(24-10-7-17-36-24)25(28(33)29(31)34)27(32)22-11-13-23(14-12-22)35-19-21-9-6-8-20(3)18-21/h6-14,17-18,26,32H,4-5,15-16,19H2,1-3H3/b27-25+/t26-/m0/s1
• InChIKey: DDJCNNLGWLYEDB-CZNAVJSXSA-N
• XLogP: 5.40
• TPSA: 70.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.65
LogP ≤ 5	5.40
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,5R)-1-[2-(diethylamino)ethyl]-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione?

The IUPAC name of (4E,5R)-1-[2-(diethylamino)ethyl]-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione (CID 98348194) is (4E,5R)-1-[2-(diethylamino)ethyl]-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione.

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

The canonical SMILES for (4E,5R)-1-[2-(diethylamino)ethyl]-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione is CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCc3cccc(C)c3)cc2)[C@@H]1c1cccs1.

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

The InChIKey is DDJCNNLGWLYEDB-CZNAVJSXSA-N. The full InChI is InChI=1S/C29H32N2O4S/c1-4-30(5-2)15-16-31-26(24-10-7-17-36-24)25(28(33)29(31)34)27(32)22-11-13-23(14-12-22)35-19-21-9-6-8-20(3)18-21/h6-14,17-18,26,32H,4-5,15-16,19H2,1-3H3/b27-25+/t26-/m0/s1.

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

(4E,5R)-1-[2-(diethylamino)ethyl]-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione has a molecular weight of 504.65 g/mol, XLogP of 5.40, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4E,5R)-1-[2-(diethylamino)ethyl]-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 98348194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).