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

C29H25N3O6S — CID 21169180

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

[2-(4-methoxyphenyl)-2-oxoethyl] 4-[3-[(3-cyano-6-propan-2-yl-2-pyridinyl)sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate (PubChem CID 21169180) has the molecular formula C29H25N3O6S and a molecular weight of 543.60 g/mol. Its IUPAC name is [2-(4-methoxyphenyl)-2-oxoethyl] 4-[3-[(3-cyano-6-propan-2-yl-2-pyridinyl)sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate.

Molecular Properties

• Compound Name: [2-(4-methoxyphenyl)-2-oxoethyl] 4-[3-[(3-cyano-6-propan-2-yl-2-pyridinyl)sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate
• PubChem CID: 21169180
• Molecular Formula: C29H25N3O6S
• Molecular Weight: 543.60 g/mol
• Exact Mass: 543.15
• IUPAC Name: [2-(4-methoxyphenyl)-2-oxoethyl] 4-[3-[(3-cyano-6-propan-2-yl-2-pyridinyl)sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate
• SMILES: COc1ccc(C(=O)COC(=O)c2ccc(N3C(=O)CC(Sc4nc(C(C)C)ccc4C#N)C3=O)cc2)cc1
• InChI: InChI=1S/C29H25N3O6S/c1-17(2)23-13-8-20(15-30)27(31-23)39-25-14-26(34)32(28(25)35)21-9-4-19(5-10-21)29(36)38-16-24(33)18-6-11-22(37-3)12-7-18/h4-13,17,25H,14,16H2,1-3H3
• InChIKey: RZVSROQTYVJORF-UHFFFAOYSA-N
• XLogP: 4.55
• TPSA: 126.66 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.60
LogP ≤ 5	4.55
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-methoxyphenyl)-2-oxoethyl] 4-[3-[(3-cyano-6-propan-2-yl-2-pyridinyl)sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate?

The IUPAC name of [2-(4-methoxyphenyl)-2-oxoethyl] 4-[3-[(3-cyano-6-propan-2-yl-2-pyridinyl)sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate (CID 21169180) is [2-(4-methoxyphenyl)-2-oxoethyl] 4-[3-[(3-cyano-6-propan-2-yl-2-pyridinyl)sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate.

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

The canonical SMILES for [2-(4-methoxyphenyl)-2-oxoethyl] 4-[3-[(3-cyano-6-propan-2-yl-2-pyridinyl)sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate is COc1ccc(C(=O)COC(=O)c2ccc(N3C(=O)CC(Sc4nc(C(C)C)ccc4C#N)C3=O)cc2)cc1.

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

The InChIKey is RZVSROQTYVJORF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N3O6S/c1-17(2)23-13-8-20(15-30)27(31-23)39-25-14-26(34)32(28(25)35)21-9-4-19(5-10-21)29(36)38-16-24(33)18-6-11-22(37-3)12-7-18/h4-13,17,25H,14,16H2,1-3H3.

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

[2-(4-methoxyphenyl)-2-oxoethyl] 4-[3-[(3-cyano-6-propan-2-yl-2-pyridinyl)sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate has a molecular weight of 543.60 g/mol, XLogP of 4.55, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(4-methoxyphenyl)-2-oxoethyl] 4-[3-[(3-cyano-6-propan-2-yl-2-pyridinyl)sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate is sourced from PubChem (CID 21169180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).