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

C29H25N3O6S — CID 21169166

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

[2-(3-methoxyphenyl)-2-oxoethyl] 4-[3-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate (PubChem CID 21169166) has the molecular formula C29H25N3O6S and a molecular weight of 543.60 g/mol. Its IUPAC name is [2-(3-methoxyphenyl)-2-oxoethyl] 4-[3-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate.

Molecular Properties

• Compound Name: [2-(3-methoxyphenyl)-2-oxoethyl] 4-[3-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate
• PubChem CID: 21169166
• Molecular Formula: C29H25N3O6S
• Molecular Weight: 543.60 g/mol
• Exact Mass: 543.15
• IUPAC Name: [2-(3-methoxyphenyl)-2-oxoethyl] 4-[3-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate
• SMILES: COc1cccc(C(=O)COC(=O)c2ccc(N3C(=O)CC(Sc4nc(C)c(C)c(C)c4C#N)C3=O)cc2)c1
• InChI: InChI=1S/C29H25N3O6S/c1-16-17(2)23(14-30)27(31-18(16)3)39-25-13-26(34)32(28(25)35)21-10-8-19(9-11-21)29(36)38-15-24(33)20-6-5-7-22(12-20)37-4/h5-12,25H,13,15H2,1-4H3
• InChIKey: FSSYNHKUKIQQLU-UHFFFAOYSA-N
• XLogP: 4.35
• TPSA: 126.66 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.60
LogP ≤ 5	4.35
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-(3-methoxyphenyl)-2-oxoethyl] 4-[3-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate?

The IUPAC name of [2-(3-methoxyphenyl)-2-oxoethyl] 4-[3-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate (CID 21169166) is [2-(3-methoxyphenyl)-2-oxoethyl] 4-[3-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate.

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

The canonical SMILES for [2-(3-methoxyphenyl)-2-oxoethyl] 4-[3-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate is COc1cccc(C(=O)COC(=O)c2ccc(N3C(=O)CC(Sc4nc(C)c(C)c(C)c4C#N)C3=O)cc2)c1.

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

The InChIKey is FSSYNHKUKIQQLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N3O6S/c1-16-17(2)23(14-30)27(31-18(16)3)39-25-13-26(34)32(28(25)35)21-10-8-19(9-11-21)29(36)38-15-24(33)20-6-5-7-22(12-20)37-4/h5-12,25H,13,15H2,1-4H3.

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

[2-(3-methoxyphenyl)-2-oxoethyl] 4-[3-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate has a molecular weight of 543.60 g/mol, XLogP of 4.35, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(3-methoxyphenyl)-2-oxoethyl] 4-[3-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate is sourced from PubChem (CID 21169166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).