[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N-(2,5-dimethoxyphenyl)-N'-[2-(4-sulfamoylphenyl)ethyl]carbamimidothioate

C28H30N4O7S2 — CID 138497247

About [1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N-(2,5-dimethoxyphenyl)-N'-[2-(4-sulfamoylphenyl)ethyl]carbamimidothioate

[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N-(2,5-dimethoxyphenyl)-N'-[2-(4-sulfamoylphenyl)ethyl]carbamimidothioate (PubChem CID 138497247) has the molecular formula C28H30N4O7S2 and a molecular weight of 598.70 g/mol. Its IUPAC name is [1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N-(2,5-dimethoxyphenyl)-N'-[2-(4-sulfamoylphenyl)ethyl]carbamimidothioate.

Molecular Properties

• Compound Name: [1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N-(2,5-dimethoxyphenyl)-N'-[2-(4-sulfamoylphenyl)ethyl]carbamimidothioate
• PubChem CID: 138497247
• Molecular Formula: C28H30N4O7S2
• Molecular Weight: 598.70 g/mol
• Exact Mass: 598.16
• IUPAC Name: [1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N-(2,5-dimethoxyphenyl)-N'-[2-(4-sulfamoylphenyl)ethyl]carbamimidothioate
• SMILES: COc1ccc(N2C(=O)CC(S/C(=N\CCc3ccc(S(N)(=O)=O)cc3)Nc3cc(OC)ccc3OC)C2=O)cc1
• InChI: InChI=1S/C28H30N4O7S2/c1-37-20-8-6-19(7-9-20)32-26(33)17-25(27(32)34)40-28(31-23-16-21(38-2)10-13-24(23)39-3)30-15-14-18-4-11-22(12-5-18)41(29,35)36/h4-13,16,25H,14-15,17H2,1-3H3,(H,30,31)(H2,29,35,36)
• InChIKey: ILFQBZCGONONTG-UHFFFAOYSA-N
• XLogP: 3.44
• TPSA: 149.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	598.70
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N-(2,5-dimethoxyphenyl)-N'-[2-(4-sulfamoylphenyl)ethyl]carbamimidothioate?

The IUPAC name of [1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N-(2,5-dimethoxyphenyl)-N'-[2-(4-sulfamoylphenyl)ethyl]carbamimidothioate (CID 138497247) is [1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N-(2,5-dimethoxyphenyl)-N'-[2-(4-sulfamoylphenyl)ethyl]carbamimidothioate.

What is the SMILES notation for [1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N-(2,5-dimethoxyphenyl)-N'-[2-(4-sulfamoylphenyl)ethyl]carbamimidothioate?

The canonical SMILES for [1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N-(2,5-dimethoxyphenyl)-N'-[2-(4-sulfamoylphenyl)ethyl]carbamimidothioate is COc1ccc(N2C(=O)CC(S/C(=N\CCc3ccc(S(N)(=O)=O)cc3)Nc3cc(OC)ccc3OC)C2=O)cc1.

What is the InChIKey of [1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N-(2,5-dimethoxyphenyl)-N'-[2-(4-sulfamoylphenyl)ethyl]carbamimidothioate?

The InChIKey is ILFQBZCGONONTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O7S2/c1-37-20-8-6-19(7-9-20)32-26(33)17-25(27(32)34)40-28(31-23-16-21(38-2)10-13-24(23)39-3)30-15-14-18-4-11-22(12-5-18)41(29,35)36/h4-13,16,25H,14-15,17H2,1-3H3,(H,30,31)(H2,29,35,36).

What are the key properties of [1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N-(2,5-dimethoxyphenyl)-N'-[2-(4-sulfamoylphenyl)ethyl]carbamimidothioate?

[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N-(2,5-dimethoxyphenyl)-N'-[2-(4-sulfamoylphenyl)ethyl]carbamimidothioate has a molecular weight of 598.70 g/mol, XLogP of 3.44, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N-(2,5-dimethoxyphenyl)-N'-[2-(4-sulfamoylphenyl)ethyl]carbamimidothioate is sourced from PubChem (CID 138497247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).