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

C39H29N3O6S — CID 21172742

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

[2-(3-methoxyphenyl)-2-oxoethyl] 4-[3-[[3-cyano-4-(4-methylphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate (PubChem CID 21172742) has the molecular formula C39H29N3O6S and a molecular weight of 667.74 g/mol. Its IUPAC name is [2-(3-methoxyphenyl)-2-oxoethyl] 4-[3-[[3-cyano-4-(4-methylphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate.

Molecular Properties

• Compound Name: [2-(3-methoxyphenyl)-2-oxoethyl] 4-[3-[[3-cyano-4-(4-methylphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate
• PubChem CID: 21172742
• Molecular Formula: C39H29N3O6S
• Molecular Weight: 667.74 g/mol
• Exact Mass: 667.18
• IUPAC Name: [2-(3-methoxyphenyl)-2-oxoethyl] 4-[3-[[3-cyano-4-(4-methylphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate
• SMILES: COc1cccc(C(=O)COC(=O)c2ccc(N3C(=O)CC(Sc4nc(-c5ccccc5)cc(-c5ccc(C)cc5)c4C#N)C3=O)cc2)c1
• InChI: InChI=1S/C39H29N3O6S/c1-24-11-13-25(14-12-24)31-20-33(26-7-4-3-5-8-26)41-37(32(31)22-40)49-35-21-36(44)42(38(35)45)29-17-15-27(16-18-29)39(46)48-23-34(43)28-9-6-10-30(19-28)47-2/h3-20,35H,21,23H2,1-2H3
• InChIKey: AJDDDYQIDWLPTA-UHFFFAOYSA-N
• XLogP: 7.07
• TPSA: 126.66 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.74
LogP ≤ 5	7.07
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-(4-methylphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate?

The IUPAC name of [2-(3-methoxyphenyl)-2-oxoethyl] 4-[3-[[3-cyano-4-(4-methylphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate (CID 21172742) is [2-(3-methoxyphenyl)-2-oxoethyl] 4-[3-[[3-cyano-4-(4-methylphenyl)-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-4-(4-methylphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate?

The canonical SMILES for [2-(3-methoxyphenyl)-2-oxoethyl] 4-[3-[[3-cyano-4-(4-methylphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate is COc1cccc(C(=O)COC(=O)c2ccc(N3C(=O)CC(Sc4nc(-c5ccccc5)cc(-c5ccc(C)cc5)c4C#N)C3=O)cc2)c1.

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

The InChIKey is AJDDDYQIDWLPTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H29N3O6S/c1-24-11-13-25(14-12-24)31-20-33(26-7-4-3-5-8-26)41-37(32(31)22-40)49-35-21-36(44)42(38(35)45)29-17-15-27(16-18-29)39(46)48-23-34(43)28-9-6-10-30(19-28)47-2/h3-20,35H,21,23H2,1-2H3.

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

[2-(3-methoxyphenyl)-2-oxoethyl] 4-[3-[[3-cyano-4-(4-methylphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate has a molecular weight of 667.74 g/mol, XLogP of 7.07, 10 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-(4-methylphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate is sourced from PubChem (CID 21172742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).