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

C32H19Cl2N3O7S — CID 21172629

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

[2-(2,4-dichlorophenyl)-2-oxoethyl] 4-[3-[[6-(1,3-benzodioxol-5-yl)-3-cyano-2-pyridinyl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate (PubChem CID 21172629) has the molecular formula C32H19Cl2N3O7S and a molecular weight of 660.49 g/mol. Its IUPAC name is [2-(2,4-dichlorophenyl)-2-oxoethyl] 4-[3-[[6-(1,3-benzodioxol-5-yl)-3-cyano-2-pyridinyl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate.

Molecular Properties

• Compound Name: [2-(2,4-dichlorophenyl)-2-oxoethyl] 4-[3-[[6-(1,3-benzodioxol-5-yl)-3-cyano-2-pyridinyl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate
• PubChem CID: 21172629
• Molecular Formula: C32H19Cl2N3O7S
• Molecular Weight: 660.49 g/mol
• Exact Mass: 659.03
• IUPAC Name: [2-(2,4-dichlorophenyl)-2-oxoethyl] 4-[3-[[6-(1,3-benzodioxol-5-yl)-3-cyano-2-pyridinyl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate
• SMILES: N#Cc1ccc(-c2ccc3c(c2)OCO3)nc1SC1CC(=O)N(c2ccc(C(=O)OCC(=O)c3ccc(Cl)cc3Cl)cc2)C1=O
• InChI: InChI=1S/C32H19Cl2N3O7S/c33-20-5-8-22(23(34)12-20)25(38)15-42-32(41)17-1-6-21(7-2-17)37-29(39)13-28(31(37)40)45-30-19(14-35)3-9-24(36-30)18-4-10-26-27(11-18)44-16-43-26/h1-12,28H,13,15-16H2
• InChIKey: DYDYHXWTTNZGEC-UHFFFAOYSA-N
• XLogP: 6.12
• TPSA: 135.89 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.49
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-(2,4-dichlorophenyl)-2-oxoethyl] 4-[3-[[6-(1,3-benzodioxol-5-yl)-3-cyano-2-pyridinyl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate?

The IUPAC name of [2-(2,4-dichlorophenyl)-2-oxoethyl] 4-[3-[[6-(1,3-benzodioxol-5-yl)-3-cyano-2-pyridinyl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate (CID 21172629) is [2-(2,4-dichlorophenyl)-2-oxoethyl] 4-[3-[[6-(1,3-benzodioxol-5-yl)-3-cyano-2-pyridinyl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate.

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

The canonical SMILES for [2-(2,4-dichlorophenyl)-2-oxoethyl] 4-[3-[[6-(1,3-benzodioxol-5-yl)-3-cyano-2-pyridinyl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate is N#Cc1ccc(-c2ccc3c(c2)OCO3)nc1SC1CC(=O)N(c2ccc(C(=O)OCC(=O)c3ccc(Cl)cc3Cl)cc2)C1=O.

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

The InChIKey is DYDYHXWTTNZGEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H19Cl2N3O7S/c33-20-5-8-22(23(34)12-20)25(38)15-42-32(41)17-1-6-21(7-2-17)37-29(39)13-28(31(37)40)45-30-19(14-35)3-9-24(36-30)18-4-10-26-27(11-18)44-16-43-26/h1-12,28H,13,15-16H2.

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

[2-(2,4-dichlorophenyl)-2-oxoethyl] 4-[3-[[6-(1,3-benzodioxol-5-yl)-3-cyano-2-pyridinyl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate has a molecular weight of 660.49 g/mol, XLogP of 6.12, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(2,4-dichlorophenyl)-2-oxoethyl] 4-[3-[[6-(1,3-benzodioxol-5-yl)-3-cyano-2-pyridinyl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate is sourced from PubChem (CID 21172629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).