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

C41H33N3O9S — CID 21173222

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

[2-(3-methoxyphenyl)-2-oxoethyl] 4-[3-[[3-cyano-6-phenyl-4-(3,4,5-trimethoxyphenyl)-2-pyridinyl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate (PubChem CID 21173222) has the molecular formula C41H33N3O9S and a molecular weight of 743.79 g/mol. Its IUPAC name is [2-(3-methoxyphenyl)-2-oxoethyl] 4-[3-[[3-cyano-6-phenyl-4-(3,4,5-trimethoxyphenyl)-2-pyridinyl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate.

Molecular Properties

• Compound Name: [2-(3-methoxyphenyl)-2-oxoethyl] 4-[3-[[3-cyano-6-phenyl-4-(3,4,5-trimethoxyphenyl)-2-pyridinyl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate
• PubChem CID: 21173222
• Molecular Formula: C41H33N3O9S
• Molecular Weight: 743.79 g/mol
• Exact Mass: 743.19
• IUPAC Name: [2-(3-methoxyphenyl)-2-oxoethyl] 4-[3-[[3-cyano-6-phenyl-4-(3,4,5-trimethoxyphenyl)-2-pyridinyl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate
• SMILES: COc1cccc(C(=O)COC(=O)c2ccc(N3C(=O)CC(Sc4nc(-c5ccccc5)cc(-c5cc(OC)c(OC)c(OC)c5)c4C#N)C3=O)cc2)c1
• InChI: InChI=1S/C41H33N3O9S/c1-49-29-12-8-11-26(17-29)33(45)23-53-41(48)25-13-15-28(16-14-25)44-37(46)21-36(40(44)47)54-39-31(22-42)30(20-32(43-39)24-9-6-5-7-10-24)27-18-34(50-2)38(52-4)35(19-27)51-3/h5-20,36H,21,23H2,1-4H3
• InChIKey: WYTIQHGOTUITAS-UHFFFAOYSA-N
• XLogP: 6.79
• TPSA: 154.35 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	743.79
LogP ≤ 5	6.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het_thio_pyr_A(3)', 'substructure': 'N/A'}, {'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-4-(3,4,5-trimethoxyphenyl)-2-pyridinyl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate?

The IUPAC name of [2-(3-methoxyphenyl)-2-oxoethyl] 4-[3-[[3-cyano-6-phenyl-4-(3,4,5-trimethoxyphenyl)-2-pyridinyl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate (CID 21173222) is [2-(3-methoxyphenyl)-2-oxoethyl] 4-[3-[[3-cyano-6-phenyl-4-(3,4,5-trimethoxyphenyl)-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-4-(3,4,5-trimethoxyphenyl)-2-pyridinyl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate?

The canonical SMILES for [2-(3-methoxyphenyl)-2-oxoethyl] 4-[3-[[3-cyano-6-phenyl-4-(3,4,5-trimethoxyphenyl)-2-pyridinyl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate is COc1cccc(C(=O)COC(=O)c2ccc(N3C(=O)CC(Sc4nc(-c5ccccc5)cc(-c5cc(OC)c(OC)c(OC)c5)c4C#N)C3=O)cc2)c1.

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

The InChIKey is WYTIQHGOTUITAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H33N3O9S/c1-49-29-12-8-11-26(17-29)33(45)23-53-41(48)25-13-15-28(16-14-25)44-37(46)21-36(40(44)47)54-39-31(22-42)30(20-32(43-39)24-9-6-5-7-10-24)27-18-34(50-2)38(52-4)35(19-27)51-3/h5-20,36H,21,23H2,1-4H3.

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

[2-(3-methoxyphenyl)-2-oxoethyl] 4-[3-[[3-cyano-6-phenyl-4-(3,4,5-trimethoxyphenyl)-2-pyridinyl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate has a molecular weight of 743.79 g/mol, XLogP of 6.79, 13 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(3-methoxyphenyl)-2-oxoethyl] 4-[3-[[3-cyano-6-phenyl-4-(3,4,5-trimethoxyphenyl)-2-pyridinyl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate is sourced from PubChem (CID 21173222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).