(3R)-3-(6-ethylsulfonyl-5-methyl-1-benzofuran-2-yl)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione

C25H24N2O7S — CID 58053394

About (3R)-3-(6-ethylsulfonyl-5-methyl-1-benzofuran-2-yl)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione

(3R)-3-(6-ethylsulfonyl-5-methyl-1-benzofuran-2-yl)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione (PubChem CID 58053394) has the molecular formula C25H24N2O7S and a molecular weight of 496.54 g/mol. Its IUPAC name is (3R)-3-(6-ethylsulfonyl-5-methyl-1-benzofuran-2-yl)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione.

Molecular Properties

• Compound Name: (3R)-3-(6-ethylsulfonyl-5-methyl-1-benzofuran-2-yl)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione
• PubChem CID: 58053394
• Molecular Formula: C25H24N2O7S
• Molecular Weight: 496.54 g/mol
• Exact Mass: 496.13
• IUPAC Name: (3R)-3-(6-ethylsulfonyl-5-methyl-1-benzofuran-2-yl)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione
• SMILES: CCS(=O)(=O)c1cc2oc([C@]3(CN4Cc5ccc(OC)cc5C4=O)CC(=O)NC3=O)cc2cc1C
• InChI: InChI=1S/C25H24N2O7S/c1-4-35(31,32)20-10-19-16(7-14(20)2)8-21(34-19)25(11-22(28)26-24(25)30)13-27-12-15-5-6-17(33-3)9-18(15)23(27)29/h5-10H,4,11-13H2,1-3H3,(H,26,28,30)/t25-/m1/s1
• InChIKey: LVSHRFMGQJJDTJ-RUZDIDTESA-N
• XLogP: 2.48
• TPSA: 122.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.54
LogP ≤ 5	2.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(6-ethylsulfonyl-5-methyl-1-benzofuran-2-yl)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione?

The IUPAC name of (3R)-3-(6-ethylsulfonyl-5-methyl-1-benzofuran-2-yl)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione (CID 58053394) is (3R)-3-(6-ethylsulfonyl-5-methyl-1-benzofuran-2-yl)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione.

What is the SMILES notation for (3R)-3-(6-ethylsulfonyl-5-methyl-1-benzofuran-2-yl)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione?

The canonical SMILES for (3R)-3-(6-ethylsulfonyl-5-methyl-1-benzofuran-2-yl)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione is CCS(=O)(=O)c1cc2oc([C@]3(CN4Cc5ccc(OC)cc5C4=O)CC(=O)NC3=O)cc2cc1C.

What is the InChIKey of (3R)-3-(6-ethylsulfonyl-5-methyl-1-benzofuran-2-yl)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione?

The InChIKey is LVSHRFMGQJJDTJ-RUZDIDTESA-N. The full InChI is InChI=1S/C25H24N2O7S/c1-4-35(31,32)20-10-19-16(7-14(20)2)8-21(34-19)25(11-22(28)26-24(25)30)13-27-12-15-5-6-17(33-3)9-18(15)23(27)29/h5-10H,4,11-13H2,1-3H3,(H,26,28,30)/t25-/m1/s1.

What are the key properties of (3R)-3-(6-ethylsulfonyl-5-methyl-1-benzofuran-2-yl)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione?

(3R)-3-(6-ethylsulfonyl-5-methyl-1-benzofuran-2-yl)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione has a molecular weight of 496.54 g/mol, XLogP of 2.48, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-(6-ethylsulfonyl-5-methyl-1-benzofuran-2-yl)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 58053394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).