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

C40H29Cl2N3O8S — CID 21173273

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

[2-(3,4-dichlorophenyl)-2-oxoethyl] 4-[3-[[3-cyano-6-phenyl-4-(3,4,5-trimethoxyphenyl)-2-pyridinyl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate (PubChem CID 21173273) has the molecular formula C40H29Cl2N3O8S and a molecular weight of 782.66 g/mol. Its IUPAC name is [2-(3,4-dichlorophenyl)-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-(3,4-dichlorophenyl)-2-oxoethyl] 4-[3-[[3-cyano-6-phenyl-4-(3,4,5-trimethoxyphenyl)-2-pyridinyl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate
• PubChem CID: 21173273
• Molecular Formula: C40H29Cl2N3O8S
• Molecular Weight: 782.66 g/mol
• Exact Mass: 781.11
• IUPAC Name: [2-(3,4-dichlorophenyl)-2-oxoethyl] 4-[3-[[3-cyano-6-phenyl-4-(3,4,5-trimethoxyphenyl)-2-pyridinyl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate
• SMILES: COc1cc(-c2cc(-c3ccccc3)nc(SC3CC(=O)N(c4ccc(C(=O)OCC(=O)c5ccc(Cl)c(Cl)c5)cc4)C3=O)c2C#N)cc(OC)c1OC
• InChI: InChI=1S/C40H29Cl2N3O8S/c1-50-33-16-25(17-34(51-2)37(33)52-3)27-18-31(22-7-5-4-6-8-22)44-38(28(27)20-43)54-35-19-36(47)45(39(35)48)26-12-9-23(10-13-26)40(49)53-21-32(46)24-11-14-29(41)30(42)15-24/h4-18,35H,19,21H2,1-3H3
• InChIKey: RCGQHWDHCLBJNX-UHFFFAOYSA-N
• XLogP: 8.08
• TPSA: 145.12 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	782.66
LogP ≤ 5	8.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

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-(3,4-dichlorophenyl)-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-(3,4-dichlorophenyl)-2-oxoethyl] 4-[3-[[3-cyano-6-phenyl-4-(3,4,5-trimethoxyphenyl)-2-pyridinyl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate (CID 21173273) is [2-(3,4-dichlorophenyl)-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-(3,4-dichlorophenyl)-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-(3,4-dichlorophenyl)-2-oxoethyl] 4-[3-[[3-cyano-6-phenyl-4-(3,4,5-trimethoxyphenyl)-2-pyridinyl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate is COc1cc(-c2cc(-c3ccccc3)nc(SC3CC(=O)N(c4ccc(C(=O)OCC(=O)c5ccc(Cl)c(Cl)c5)cc4)C3=O)c2C#N)cc(OC)c1OC.

What is the InChIKey of [2-(3,4-dichlorophenyl)-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 RCGQHWDHCLBJNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H29Cl2N3O8S/c1-50-33-16-25(17-34(51-2)37(33)52-3)27-18-31(22-7-5-4-6-8-22)44-38(28(27)20-43)54-35-19-36(47)45(39(35)48)26-12-9-23(10-13-26)40(49)53-21-32(46)24-11-14-29(41)30(42)15-24/h4-18,35H,19,21H2,1-3H3.

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

[2-(3,4-dichlorophenyl)-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 782.66 g/mol, XLogP of 8.08, 12 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(3,4-dichlorophenyl)-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 21173273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).