1-cycloheptyl-3-(3,4-dimethylphenyl)-4-(furan-2-ylmethylsulfanyl)pyrrole-2,5-dione

C24H27NO3S — CID 110549109

About 1-cycloheptyl-3-(3,4-dimethylphenyl)-4-(furan-2-ylmethylsulfanyl)pyrrole-2,5-dione

1-cycloheptyl-3-(3,4-dimethylphenyl)-4-(furan-2-ylmethylsulfanyl)pyrrole-2,5-dione (PubChem CID 110549109) has the molecular formula C24H27NO3S and a molecular weight of 409.55 g/mol. Its IUPAC name is 1-cycloheptyl-3-(3,4-dimethylphenyl)-4-(furan-2-ylmethylsulfanyl)pyrrole-2,5-dione.

Molecular Properties

• Compound Name: 1-cycloheptyl-3-(3,4-dimethylphenyl)-4-(furan-2-ylmethylsulfanyl)pyrrole-2,5-dione
• PubChem CID: 110549109
• Molecular Formula: C24H27NO3S
• Molecular Weight: 409.55 g/mol
• Exact Mass: 409.17
• IUPAC Name: 1-cycloheptyl-3-(3,4-dimethylphenyl)-4-(furan-2-ylmethylsulfanyl)pyrrole-2,5-dione
• SMILES: Cc1ccc(C2=C(SCc3ccco3)C(=O)N(C3CCCCCC3)C2=O)cc1C
• InChI: InChI=1S/C24H27NO3S/c1-16-11-12-18(14-17(16)2)21-22(29-15-20-10-7-13-28-20)24(27)25(23(21)26)19-8-5-3-4-6-9-19/h7,10-14,19H,3-6,8-9,15H2,1-2H3
• InChIKey: GDAWJZUULAXZFN-UHFFFAOYSA-N
• XLogP: 5.63
• TPSA: 50.52 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	409.55
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-cycloheptyl-3-(3,4-dimethylphenyl)-4-(furan-2-ylmethylsulfanyl)pyrrole-2,5-dione?

The IUPAC name of 1-cycloheptyl-3-(3,4-dimethylphenyl)-4-(furan-2-ylmethylsulfanyl)pyrrole-2,5-dione (CID 110549109) is 1-cycloheptyl-3-(3,4-dimethylphenyl)-4-(furan-2-ylmethylsulfanyl)pyrrole-2,5-dione.

What is the SMILES notation for 1-cycloheptyl-3-(3,4-dimethylphenyl)-4-(furan-2-ylmethylsulfanyl)pyrrole-2,5-dione?

The canonical SMILES for 1-cycloheptyl-3-(3,4-dimethylphenyl)-4-(furan-2-ylmethylsulfanyl)pyrrole-2,5-dione is Cc1ccc(C2=C(SCc3ccco3)C(=O)N(C3CCCCCC3)C2=O)cc1C.

What is the InChIKey of 1-cycloheptyl-3-(3,4-dimethylphenyl)-4-(furan-2-ylmethylsulfanyl)pyrrole-2,5-dione?

The InChIKey is GDAWJZUULAXZFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27NO3S/c1-16-11-12-18(14-17(16)2)21-22(29-15-20-10-7-13-28-20)24(27)25(23(21)26)19-8-5-3-4-6-9-19/h7,10-14,19H,3-6,8-9,15H2,1-2H3.

What are the key properties of 1-cycloheptyl-3-(3,4-dimethylphenyl)-4-(furan-2-ylmethylsulfanyl)pyrrole-2,5-dione?

1-cycloheptyl-3-(3,4-dimethylphenyl)-4-(furan-2-ylmethylsulfanyl)pyrrole-2,5-dione has a molecular weight of 409.55 g/mol, XLogP of 5.63, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cycloheptyl-3-(3,4-dimethylphenyl)-4-(furan-2-ylmethylsulfanyl)pyrrole-2,5-dione is sourced from PubChem (CID 110549109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).