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

C31H18Cl2FN3O5S — CID 21172209

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

[2-(3,4-dichlorophenyl)-2-oxoethyl] 4-[3-[[3-cyano-6-(4-fluorophenyl)-2-pyridinyl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate (PubChem CID 21172209) has the molecular formula C31H18Cl2FN3O5S and a molecular weight of 634.47 g/mol. Its IUPAC name is [2-(3,4-dichlorophenyl)-2-oxoethyl] 4-[3-[[3-cyano-6-(4-fluorophenyl)-2-pyridinyl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate.

Molecular Properties

• Compound Name: [2-(3,4-dichlorophenyl)-2-oxoethyl] 4-[3-[[3-cyano-6-(4-fluorophenyl)-2-pyridinyl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate
• PubChem CID: 21172209
• Molecular Formula: C31H18Cl2FN3O5S
• Molecular Weight: 634.47 g/mol
• Exact Mass: 633.03
• IUPAC Name: [2-(3,4-dichlorophenyl)-2-oxoethyl] 4-[3-[[3-cyano-6-(4-fluorophenyl)-2-pyridinyl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate
• SMILES: N#Cc1ccc(-c2ccc(F)cc2)nc1SC1CC(=O)N(c2ccc(C(=O)OCC(=O)c3ccc(Cl)c(Cl)c3)cc2)C1=O
• InChI: InChI=1S/C31H18Cl2FN3O5S/c32-23-11-5-19(13-24(23)33)26(38)16-42-31(41)18-3-9-22(10-4-18)37-28(39)14-27(30(37)40)43-29-20(15-35)6-12-25(36-29)17-1-7-21(34)8-2-17/h1-13,27H,14,16H2
• InChIKey: QLFPSXYEKRUBKO-UHFFFAOYSA-N
• XLogP: 6.53
• TPSA: 117.43 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.47
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'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-(4-fluorophenyl)-2-pyridinyl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate?

The IUPAC name of [2-(3,4-dichlorophenyl)-2-oxoethyl] 4-[3-[[3-cyano-6-(4-fluorophenyl)-2-pyridinyl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate (CID 21172209) is [2-(3,4-dichlorophenyl)-2-oxoethyl] 4-[3-[[3-cyano-6-(4-fluorophenyl)-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-(4-fluorophenyl)-2-pyridinyl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate?

The canonical SMILES for [2-(3,4-dichlorophenyl)-2-oxoethyl] 4-[3-[[3-cyano-6-(4-fluorophenyl)-2-pyridinyl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate is N#Cc1ccc(-c2ccc(F)cc2)nc1SC1CC(=O)N(c2ccc(C(=O)OCC(=O)c3ccc(Cl)c(Cl)c3)cc2)C1=O.

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

The InChIKey is QLFPSXYEKRUBKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H18Cl2FN3O5S/c32-23-11-5-19(13-24(23)33)26(38)16-42-31(41)18-3-9-22(10-4-18)37-28(39)14-27(30(37)40)43-29-20(15-35)6-12-25(36-29)17-1-7-21(34)8-2-17/h1-13,27H,14,16H2.

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

[2-(3,4-dichlorophenyl)-2-oxoethyl] 4-[3-[[3-cyano-6-(4-fluorophenyl)-2-pyridinyl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate has a molecular weight of 634.47 g/mol, XLogP of 6.53, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(3,4-dichlorophenyl)-2-oxoethyl] 4-[3-[[3-cyano-6-(4-fluorophenyl)-2-pyridinyl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate is sourced from PubChem (CID 21172209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).