[2-(4-methylphenyl)-2-oxoethyl] 4-[3-[[3-cyano-6-(3-methoxyphenyl)-2-pyridinyl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate

C33H25N3O6S — CID 21171237

About [2-(4-methylphenyl)-2-oxoethyl] 4-[3-[[3-cyano-6-(3-methoxyphenyl)-2-pyridinyl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate

[2-(4-methylphenyl)-2-oxoethyl] 4-[3-[[3-cyano-6-(3-methoxyphenyl)-2-pyridinyl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate (PubChem CID 21171237) has the molecular formula C33H25N3O6S and a molecular weight of 591.65 g/mol. Its IUPAC name is [2-(4-methylphenyl)-2-oxoethyl] 4-[3-[[3-cyano-6-(3-methoxyphenyl)-2-pyridinyl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate.

Molecular Properties

• Compound Name: [2-(4-methylphenyl)-2-oxoethyl] 4-[3-[[3-cyano-6-(3-methoxyphenyl)-2-pyridinyl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate
• PubChem CID: 21171237
• Molecular Formula: C33H25N3O6S
• Molecular Weight: 591.65 g/mol
• Exact Mass: 591.15
• IUPAC Name: [2-(4-methylphenyl)-2-oxoethyl] 4-[3-[[3-cyano-6-(3-methoxyphenyl)-2-pyridinyl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate
• SMILES: COc1cccc(-c2ccc(C#N)c(SC3CC(=O)N(c4ccc(C(=O)OCC(=O)c5ccc(C)cc5)cc4)C3=O)n2)c1
• InChI: InChI=1S/C33H25N3O6S/c1-20-6-8-21(9-7-20)28(37)19-42-33(40)22-10-13-25(14-11-22)36-30(38)17-29(32(36)39)43-31-24(18-34)12-15-27(35-31)23-4-3-5-26(16-23)41-2/h3-16,29H,17,19H2,1-2H3
• InChIKey: IUPMKJGTTGEMES-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 126.66 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.65
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-(4-methylphenyl)-2-oxoethyl] 4-[3-[[3-cyano-6-(3-methoxyphenyl)-2-pyridinyl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate?

The IUPAC name of [2-(4-methylphenyl)-2-oxoethyl] 4-[3-[[3-cyano-6-(3-methoxyphenyl)-2-pyridinyl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate (CID 21171237) is [2-(4-methylphenyl)-2-oxoethyl] 4-[3-[[3-cyano-6-(3-methoxyphenyl)-2-pyridinyl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate.

What is the SMILES notation for [2-(4-methylphenyl)-2-oxoethyl] 4-[3-[[3-cyano-6-(3-methoxyphenyl)-2-pyridinyl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate?

The canonical SMILES for [2-(4-methylphenyl)-2-oxoethyl] 4-[3-[[3-cyano-6-(3-methoxyphenyl)-2-pyridinyl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate is COc1cccc(-c2ccc(C#N)c(SC3CC(=O)N(c4ccc(C(=O)OCC(=O)c5ccc(C)cc5)cc4)C3=O)n2)c1.

What is the InChIKey of [2-(4-methylphenyl)-2-oxoethyl] 4-[3-[[3-cyano-6-(3-methoxyphenyl)-2-pyridinyl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate?

The InChIKey is IUPMKJGTTGEMES-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H25N3O6S/c1-20-6-8-21(9-7-20)28(37)19-42-33(40)22-10-13-25(14-11-22)36-30(38)17-29(32(36)39)43-31-24(18-34)12-15-27(35-31)23-4-3-5-26(16-23)41-2/h3-16,29H,17,19H2,1-2H3.

What are the key properties of [2-(4-methylphenyl)-2-oxoethyl] 4-[3-[[3-cyano-6-(3-methoxyphenyl)-2-pyridinyl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate?

[2-(4-methylphenyl)-2-oxoethyl] 4-[3-[[3-cyano-6-(3-methoxyphenyl)-2-pyridinyl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate has a molecular weight of 591.65 g/mol, XLogP of 5.40, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(4-methylphenyl)-2-oxoethyl] 4-[3-[[3-cyano-6-(3-methoxyphenyl)-2-pyridinyl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate is sourced from PubChem (CID 21171237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).