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

C26H18FN3O5S — CID 23100397

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

[2-(4-fluorophenyl)-2-oxoethyl] 4-[3-[(3-cyano-6-methyl-2-pyridinyl)sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate (PubChem CID 23100397) has the molecular formula C26H18FN3O5S and a molecular weight of 503.51 g/mol. Its IUPAC name is [2-(4-fluorophenyl)-2-oxoethyl] 4-[3-[(3-cyano-6-methyl-2-pyridinyl)sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate.

Molecular Properties

• Compound Name: [2-(4-fluorophenyl)-2-oxoethyl] 4-[3-[(3-cyano-6-methyl-2-pyridinyl)sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate
• PubChem CID: 23100397
• Molecular Formula: C26H18FN3O5S
• Molecular Weight: 503.51 g/mol
• Exact Mass: 503.10
• IUPAC Name: [2-(4-fluorophenyl)-2-oxoethyl] 4-[3-[(3-cyano-6-methyl-2-pyridinyl)sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate
• SMILES: Cc1ccc(C#N)c(SC2CC(=O)N(c3ccc(C(=O)OCC(=O)c4ccc(F)cc4)cc3)C2=O)n1
• InChI: InChI=1S/C26H18FN3O5S/c1-15-2-3-18(13-28)24(29-15)36-22-12-23(32)30(25(22)33)20-10-6-17(7-11-20)26(34)35-14-21(31)16-4-8-19(27)9-5-16/h2-11,22H,12,14H2,1H3
• InChIKey: MHSDTWNKNCBTRF-UHFFFAOYSA-N
• XLogP: 3.86
• TPSA: 117.43 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.51
LogP ≤ 5	3.86
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-(4-fluorophenyl)-2-oxoethyl] 4-[3-[(3-cyano-6-methyl-2-pyridinyl)sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate?

The IUPAC name of [2-(4-fluorophenyl)-2-oxoethyl] 4-[3-[(3-cyano-6-methyl-2-pyridinyl)sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate (CID 23100397) is [2-(4-fluorophenyl)-2-oxoethyl] 4-[3-[(3-cyano-6-methyl-2-pyridinyl)sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate.

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

The canonical SMILES for [2-(4-fluorophenyl)-2-oxoethyl] 4-[3-[(3-cyano-6-methyl-2-pyridinyl)sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate is Cc1ccc(C#N)c(SC2CC(=O)N(c3ccc(C(=O)OCC(=O)c4ccc(F)cc4)cc3)C2=O)n1.

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

The InChIKey is MHSDTWNKNCBTRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18FN3O5S/c1-15-2-3-18(13-28)24(29-15)36-22-12-23(32)30(25(22)33)20-10-6-17(7-11-20)26(34)35-14-21(31)16-4-8-19(27)9-5-16/h2-11,22H,12,14H2,1H3.

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

[2-(4-fluorophenyl)-2-oxoethyl] 4-[3-[(3-cyano-6-methyl-2-pyridinyl)sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate has a molecular weight of 503.51 g/mol, XLogP of 3.86, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(4-fluorophenyl)-2-oxoethyl] 4-[3-[(3-cyano-6-methyl-2-pyridinyl)sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate is sourced from PubChem (CID 23100397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).