3-(2-methylsulfanylethyl)-5-(2-methylsulfonylethyl)-4,6-dioxo-1-(4-phenylphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid

C25H28N2O6S2 — CID 3598653

About 3-(2-methylsulfanylethyl)-5-(2-methylsulfonylethyl)-4,6-dioxo-1-(4-phenylphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid

3-(2-methylsulfanylethyl)-5-(2-methylsulfonylethyl)-4,6-dioxo-1-(4-phenylphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (PubChem CID 3598653) has the molecular formula C25H28N2O6S2 and a molecular weight of 516.64 g/mol. Its IUPAC name is 3-(2-methylsulfanylethyl)-5-(2-methylsulfonylethyl)-4,6-dioxo-1-(4-phenylphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.

Molecular Properties

• Compound Name: 3-(2-methylsulfanylethyl)-5-(2-methylsulfonylethyl)-4,6-dioxo-1-(4-phenylphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
• PubChem CID: 3598653
• Molecular Formula: C25H28N2O6S2
• Molecular Weight: 516.64 g/mol
• Exact Mass: 516.14
• IUPAC Name: 3-(2-methylsulfanylethyl)-5-(2-methylsulfonylethyl)-4,6-dioxo-1-(4-phenylphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
• SMILES: CSCCC1(C(=O)O)NC(c2ccc(-c3ccccc3)cc2)C2C(=O)N(CCS(C)(=O)=O)C(=O)C21
• InChI: InChI=1S/C25H28N2O6S2/c1-34-14-12-25(24(30)31)20-19(22(28)27(23(20)29)13-15-35(2,32)33)21(26-25)18-10-8-17(9-11-18)16-6-4-3-5-7-16/h3-11,19-21,26H,12-15H2,1-2H3,(H,30,31)
• InChIKey: LFOSXDFXTMSYID-UHFFFAOYSA-N
• XLogP: 2.22
• TPSA: 120.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.64
LogP ≤ 5	2.22
H-Bond Donors ≤ 5	2
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 3-(2-methylsulfanylethyl)-5-(2-methylsulfonylethyl)-4,6-dioxo-1-(4-phenylphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?

The IUPAC name of 3-(2-methylsulfanylethyl)-5-(2-methylsulfonylethyl)-4,6-dioxo-1-(4-phenylphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (CID 3598653) is 3-(2-methylsulfanylethyl)-5-(2-methylsulfonylethyl)-4,6-dioxo-1-(4-phenylphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.

What is the SMILES notation for 3-(2-methylsulfanylethyl)-5-(2-methylsulfonylethyl)-4,6-dioxo-1-(4-phenylphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?

The canonical SMILES for 3-(2-methylsulfanylethyl)-5-(2-methylsulfonylethyl)-4,6-dioxo-1-(4-phenylphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is CSCCC1(C(=O)O)NC(c2ccc(-c3ccccc3)cc2)C2C(=O)N(CCS(C)(=O)=O)C(=O)C21.

What is the InChIKey of 3-(2-methylsulfanylethyl)-5-(2-methylsulfonylethyl)-4,6-dioxo-1-(4-phenylphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?

The InChIKey is LFOSXDFXTMSYID-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O6S2/c1-34-14-12-25(24(30)31)20-19(22(28)27(23(20)29)13-15-35(2,32)33)21(26-25)18-10-8-17(9-11-18)16-6-4-3-5-7-16/h3-11,19-21,26H,12-15H2,1-2H3,(H,30,31).

What are the key properties of 3-(2-methylsulfanylethyl)-5-(2-methylsulfonylethyl)-4,6-dioxo-1-(4-phenylphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?

3-(2-methylsulfanylethyl)-5-(2-methylsulfonylethyl)-4,6-dioxo-1-(4-phenylphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid has a molecular weight of 516.64 g/mol, XLogP of 2.22, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-methylsulfanylethyl)-5-(2-methylsulfonylethyl)-4,6-dioxo-1-(4-phenylphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 3598653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).