2-[1-(6-methoxy-4-oxospiro[3H-chromene-2,3'-pyrrolidine]-1'-yl)-4-methylsulfanyl-1-oxobutan-2-yl]isoindole-1,3-dione

C26H26N2O6S — CID 108746401

About 2-[1-(6-methoxy-4-oxospiro[3H-chromene-2,3'-pyrrolidine]-1'-yl)-4-methylsulfanyl-1-oxobutan-2-yl]isoindole-1,3-dione

2-[1-(6-methoxy-4-oxospiro[3H-chromene-2,3'-pyrrolidine]-1'-yl)-4-methylsulfanyl-1-oxobutan-2-yl]isoindole-1,3-dione (PubChem CID 108746401) has the molecular formula C26H26N2O6S and a molecular weight of 494.57 g/mol. Its IUPAC name is 2-[1-(6-methoxy-4-oxospiro[3H-chromene-2,3'-pyrrolidine]-1'-yl)-4-methylsulfanyl-1-oxobutan-2-yl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-[1-(6-methoxy-4-oxospiro[3H-chromene-2,3'-pyrrolidine]-1'-yl)-4-methylsulfanyl-1-oxobutan-2-yl]isoindole-1,3-dione
• PubChem CID: 108746401
• Molecular Formula: C26H26N2O6S
• Molecular Weight: 494.57 g/mol
• Exact Mass: 494.15
• IUPAC Name: 2-[1-(6-methoxy-4-oxospiro[3H-chromene-2,3'-pyrrolidine]-1'-yl)-4-methylsulfanyl-1-oxobutan-2-yl]isoindole-1,3-dione
• SMILES: COc1ccc2c(c1)C(=O)CC1(CCN(C(=O)C(CCSC)N3C(=O)c4ccccc4C3=O)C1)O2
• InChI: InChI=1S/C26H26N2O6S/c1-33-16-7-8-22-19(13-16)21(29)14-26(34-22)10-11-27(15-26)25(32)20(9-12-35-2)28-23(30)17-5-3-4-6-18(17)24(28)31/h3-8,13,20H,9-12,14-15H2,1-2H3
• InChIKey: FELYZTKCYZSDLS-UHFFFAOYSA-N
• XLogP: 3.05
• TPSA: 93.22 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.57
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	0
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 2-[1-(6-methoxy-4-oxospiro[3H-chromene-2,3'-pyrrolidine]-1'-yl)-4-methylsulfanyl-1-oxobutan-2-yl]isoindole-1,3-dione?

The IUPAC name of 2-[1-(6-methoxy-4-oxospiro[3H-chromene-2,3'-pyrrolidine]-1'-yl)-4-methylsulfanyl-1-oxobutan-2-yl]isoindole-1,3-dione (CID 108746401) is 2-[1-(6-methoxy-4-oxospiro[3H-chromene-2,3'-pyrrolidine]-1'-yl)-4-methylsulfanyl-1-oxobutan-2-yl]isoindole-1,3-dione.

What is the SMILES notation for 2-[1-(6-methoxy-4-oxospiro[3H-chromene-2,3'-pyrrolidine]-1'-yl)-4-methylsulfanyl-1-oxobutan-2-yl]isoindole-1,3-dione?

The canonical SMILES for 2-[1-(6-methoxy-4-oxospiro[3H-chromene-2,3'-pyrrolidine]-1'-yl)-4-methylsulfanyl-1-oxobutan-2-yl]isoindole-1,3-dione is COc1ccc2c(c1)C(=O)CC1(CCN(C(=O)C(CCSC)N3C(=O)c4ccccc4C3=O)C1)O2.

What is the InChIKey of 2-[1-(6-methoxy-4-oxospiro[3H-chromene-2,3'-pyrrolidine]-1'-yl)-4-methylsulfanyl-1-oxobutan-2-yl]isoindole-1,3-dione?

The InChIKey is FELYZTKCYZSDLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O6S/c1-33-16-7-8-22-19(13-16)21(29)14-26(34-22)10-11-27(15-26)25(32)20(9-12-35-2)28-23(30)17-5-3-4-6-18(17)24(28)31/h3-8,13,20H,9-12,14-15H2,1-2H3.

What are the key properties of 2-[1-(6-methoxy-4-oxospiro[3H-chromene-2,3'-pyrrolidine]-1'-yl)-4-methylsulfanyl-1-oxobutan-2-yl]isoindole-1,3-dione?

2-[1-(6-methoxy-4-oxospiro[3H-chromene-2,3'-pyrrolidine]-1'-yl)-4-methylsulfanyl-1-oxobutan-2-yl]isoindole-1,3-dione has a molecular weight of 494.57 g/mol, XLogP of 3.05, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-(6-methoxy-4-oxospiro[3H-chromene-2,3'-pyrrolidine]-1'-yl)-4-methylsulfanyl-1-oxobutan-2-yl]isoindole-1,3-dione is sourced from PubChem (CID 108746401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).