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

C32H23N3O6S — CID 21170813

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

[2-(3-methoxyphenyl)-2-oxoethyl] 4-[3-[(3-cyano-6-phenyl-2-pyridinyl)sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate (PubChem CID 21170813) has the molecular formula C32H23N3O6S and a molecular weight of 577.62 g/mol. Its IUPAC name is [2-(3-methoxyphenyl)-2-oxoethyl] 4-[3-[(3-cyano-6-phenyl-2-pyridinyl)sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate.

Molecular Properties

• Compound Name: [2-(3-methoxyphenyl)-2-oxoethyl] 4-[3-[(3-cyano-6-phenyl-2-pyridinyl)sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate
• PubChem CID: 21170813
• Molecular Formula: C32H23N3O6S
• Molecular Weight: 577.62 g/mol
• Exact Mass: 577.13
• IUPAC Name: [2-(3-methoxyphenyl)-2-oxoethyl] 4-[3-[(3-cyano-6-phenyl-2-pyridinyl)sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate
• SMILES: COc1cccc(C(=O)COC(=O)c2ccc(N3C(=O)CC(Sc4nc(-c5ccccc5)ccc4C#N)C3=O)cc2)c1
• InChI: InChI=1S/C32H23N3O6S/c1-40-25-9-5-8-22(16-25)27(36)19-41-32(39)21-10-13-24(14-11-21)35-29(37)17-28(31(35)38)42-30-23(18-33)12-15-26(34-30)20-6-3-2-4-7-20/h2-16,28H,17,19H2,1H3
• InChIKey: WMDRJNBBYZGIHO-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 126.66 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.62
LogP ≤ 5	5.09
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-6-phenyl-2-pyridinyl)sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate?

The IUPAC name of [2-(3-methoxyphenyl)-2-oxoethyl] 4-[3-[(3-cyano-6-phenyl-2-pyridinyl)sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate (CID 21170813) is [2-(3-methoxyphenyl)-2-oxoethyl] 4-[3-[(3-cyano-6-phenyl-2-pyridinyl)sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate.

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

The canonical SMILES for [2-(3-methoxyphenyl)-2-oxoethyl] 4-[3-[(3-cyano-6-phenyl-2-pyridinyl)sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate is COc1cccc(C(=O)COC(=O)c2ccc(N3C(=O)CC(Sc4nc(-c5ccccc5)ccc4C#N)C3=O)cc2)c1.

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

The InChIKey is WMDRJNBBYZGIHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H23N3O6S/c1-40-25-9-5-8-22(16-25)27(36)19-41-32(39)21-10-13-24(14-11-21)35-29(37)17-28(31(35)38)42-30-23(18-33)12-15-26(34-30)20-6-3-2-4-7-20/h2-16,28H,17,19H2,1H3.

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

[2-(3-methoxyphenyl)-2-oxoethyl] 4-[3-[(3-cyano-6-phenyl-2-pyridinyl)sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate has a molecular weight of 577.62 g/mol, XLogP of 5.09, 9 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-6-phenyl-2-pyridinyl)sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate is sourced from PubChem (CID 21170813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).