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

C28H22ClN3O5S — CID 21169487

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

[2-(4-chlorophenyl)-2-oxoethyl] 4-[3-[(3-cyano-6-propyl-2-pyridinyl)sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate (PubChem CID 21169487) has the molecular formula C28H22ClN3O5S and a molecular weight of 548.02 g/mol. Its IUPAC name is [2-(4-chlorophenyl)-2-oxoethyl] 4-[3-[(3-cyano-6-propyl-2-pyridinyl)sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate.

Molecular Properties

• Compound Name: [2-(4-chlorophenyl)-2-oxoethyl] 4-[3-[(3-cyano-6-propyl-2-pyridinyl)sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate
• PubChem CID: 21169487
• Molecular Formula: C28H22ClN3O5S
• Molecular Weight: 548.02 g/mol
• Exact Mass: 547.10
• IUPAC Name: [2-(4-chlorophenyl)-2-oxoethyl] 4-[3-[(3-cyano-6-propyl-2-pyridinyl)sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate
• SMILES: CCCc1ccc(C#N)c(SC2CC(=O)N(c3ccc(C(=O)OCC(=O)c4ccc(Cl)cc4)cc3)C2=O)n1
• InChI: InChI=1S/C28H22ClN3O5S/c1-2-3-21-11-6-19(15-30)26(31-21)38-24-14-25(34)32(27(24)35)22-12-7-18(8-13-22)28(36)37-16-23(33)17-4-9-20(29)10-5-17/h4-13,24H,2-3,14,16H2,1H3
• InChIKey: YEUMCAUEMIRWEC-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 117.43 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.02
LogP ≤ 5	5.02
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-chlorophenyl)-2-oxoethyl] 4-[3-[(3-cyano-6-propyl-2-pyridinyl)sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate?

The IUPAC name of [2-(4-chlorophenyl)-2-oxoethyl] 4-[3-[(3-cyano-6-propyl-2-pyridinyl)sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate (CID 21169487) is [2-(4-chlorophenyl)-2-oxoethyl] 4-[3-[(3-cyano-6-propyl-2-pyridinyl)sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate.

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

The canonical SMILES for [2-(4-chlorophenyl)-2-oxoethyl] 4-[3-[(3-cyano-6-propyl-2-pyridinyl)sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate is CCCc1ccc(C#N)c(SC2CC(=O)N(c3ccc(C(=O)OCC(=O)c4ccc(Cl)cc4)cc3)C2=O)n1.

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

The InChIKey is YEUMCAUEMIRWEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22ClN3O5S/c1-2-3-21-11-6-19(15-30)26(31-21)38-24-14-25(34)32(27(24)35)22-12-7-18(8-13-22)28(36)37-16-23(33)17-4-9-20(29)10-5-17/h4-13,24H,2-3,14,16H2,1H3.

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

[2-(4-chlorophenyl)-2-oxoethyl] 4-[3-[(3-cyano-6-propyl-2-pyridinyl)sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate has a molecular weight of 548.02 g/mol, XLogP of 5.02, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(4-chlorophenyl)-2-oxoethyl] 4-[3-[(3-cyano-6-propyl-2-pyridinyl)sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate is sourced from PubChem (CID 21169487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).