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

C37H24ClN3O5S — CID 21172600

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

[2-(4-chlorophenyl)-2-oxoethyl] 4-[3-[(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate (PubChem CID 21172600) has the molecular formula C37H24ClN3O5S and a molecular weight of 658.14 g/mol. Its IUPAC name is [2-(4-chlorophenyl)-2-oxoethyl] 4-[3-[(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate.

Molecular Properties

• Compound Name: [2-(4-chlorophenyl)-2-oxoethyl] 4-[3-[(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate
• PubChem CID: 21172600
• Molecular Formula: C37H24ClN3O5S
• Molecular Weight: 658.14 g/mol
• Exact Mass: 657.11
• IUPAC Name: [2-(4-chlorophenyl)-2-oxoethyl] 4-[3-[(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate
• SMILES: N#Cc1c(-c2ccccc2)cc(-c2ccccc2)nc1SC1CC(=O)N(c2ccc(C(=O)OCC(=O)c3ccc(Cl)cc3)cc2)C1=O
• InChI: InChI=1S/C37H24ClN3O5S/c38-27-15-11-25(12-16-27)32(42)22-46-37(45)26-13-17-28(18-14-26)41-34(43)20-33(36(41)44)47-35-30(21-39)29(23-7-3-1-4-8-23)19-31(40-35)24-9-5-2-6-10-24/h1-19,33H,20,22H2
• InChIKey: NXLAIHTZGCPTON-UHFFFAOYSA-N
• XLogP: 7.40
• TPSA: 117.43 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.14
LogP ≤ 5	7.40
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-4,6-diphenyl-2-pyridinyl)sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate?

The IUPAC name of [2-(4-chlorophenyl)-2-oxoethyl] 4-[3-[(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate (CID 21172600) is [2-(4-chlorophenyl)-2-oxoethyl] 4-[3-[(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate.

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

The canonical SMILES for [2-(4-chlorophenyl)-2-oxoethyl] 4-[3-[(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate is N#Cc1c(-c2ccccc2)cc(-c2ccccc2)nc1SC1CC(=O)N(c2ccc(C(=O)OCC(=O)c3ccc(Cl)cc3)cc2)C1=O.

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

The InChIKey is NXLAIHTZGCPTON-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H24ClN3O5S/c38-27-15-11-25(12-16-27)32(42)22-46-37(45)26-13-17-28(18-14-26)41-34(43)20-33(36(41)44)47-35-30(21-39)29(23-7-3-1-4-8-23)19-31(40-35)24-9-5-2-6-10-24/h1-19,33H,20,22H2.

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

[2-(4-chlorophenyl)-2-oxoethyl] 4-[3-[(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate has a molecular weight of 658.14 g/mol, XLogP of 7.40, 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-4,6-diphenyl-2-pyridinyl)sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate is sourced from PubChem (CID 21172600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).