[2-oxo-2-(4-phenylphenyl)ethyl] 4-[3-[(3-cyano-5-methyl-6-phenyl-2-pyridinyl)sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate

C38H27N3O5S — CID 21172293

About [2-oxo-2-(4-phenylphenyl)ethyl] 4-[3-[(3-cyano-5-methyl-6-phenyl-2-pyridinyl)sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate

[2-oxo-2-(4-phenylphenyl)ethyl] 4-[3-[(3-cyano-5-methyl-6-phenyl-2-pyridinyl)sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate (PubChem CID 21172293) has the molecular formula C38H27N3O5S and a molecular weight of 637.72 g/mol. Its IUPAC name is [2-oxo-2-(4-phenylphenyl)ethyl] 4-[3-[(3-cyano-5-methyl-6-phenyl-2-pyridinyl)sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate.

Molecular Properties

• Compound Name: [2-oxo-2-(4-phenylphenyl)ethyl] 4-[3-[(3-cyano-5-methyl-6-phenyl-2-pyridinyl)sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate
• PubChem CID: 21172293
• Molecular Formula: C38H27N3O5S
• Molecular Weight: 637.72 g/mol
• Exact Mass: 637.17
• IUPAC Name: [2-oxo-2-(4-phenylphenyl)ethyl] 4-[3-[(3-cyano-5-methyl-6-phenyl-2-pyridinyl)sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate
• SMILES: Cc1cc(C#N)c(SC2CC(=O)N(c3ccc(C(=O)OCC(=O)c4ccc(-c5ccccc5)cc4)cc3)C2=O)nc1-c1ccccc1
• InChI: InChI=1S/C38H27N3O5S/c1-24-20-30(22-39)36(40-35(24)28-10-6-3-7-11-28)47-33-21-34(43)41(37(33)44)31-18-16-29(17-19-31)38(45)46-23-32(42)27-14-12-26(13-15-27)25-8-4-2-5-9-25/h2-20,33H,21,23H2,1H3
• InChIKey: PBWGWVTUHQYRDB-UHFFFAOYSA-N
• XLogP: 7.06
• 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	637.72
LogP ≤ 5	7.06
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-oxo-2-(4-phenylphenyl)ethyl] 4-[3-[(3-cyano-5-methyl-6-phenyl-2-pyridinyl)sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate?

The IUPAC name of [2-oxo-2-(4-phenylphenyl)ethyl] 4-[3-[(3-cyano-5-methyl-6-phenyl-2-pyridinyl)sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate (CID 21172293) is [2-oxo-2-(4-phenylphenyl)ethyl] 4-[3-[(3-cyano-5-methyl-6-phenyl-2-pyridinyl)sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate.

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

The canonical SMILES for [2-oxo-2-(4-phenylphenyl)ethyl] 4-[3-[(3-cyano-5-methyl-6-phenyl-2-pyridinyl)sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate is Cc1cc(C#N)c(SC2CC(=O)N(c3ccc(C(=O)OCC(=O)c4ccc(-c5ccccc5)cc4)cc3)C2=O)nc1-c1ccccc1.

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

The InChIKey is PBWGWVTUHQYRDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H27N3O5S/c1-24-20-30(22-39)36(40-35(24)28-10-6-3-7-11-28)47-33-21-34(43)41(37(33)44)31-18-16-29(17-19-31)38(45)46-23-32(42)27-14-12-26(13-15-27)25-8-4-2-5-9-25/h2-20,33H,21,23H2,1H3.

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

[2-oxo-2-(4-phenylphenyl)ethyl] 4-[3-[(3-cyano-5-methyl-6-phenyl-2-pyridinyl)sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate has a molecular weight of 637.72 g/mol, XLogP of 7.06, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-oxo-2-(4-phenylphenyl)ethyl] 4-[3-[(3-cyano-5-methyl-6-phenyl-2-pyridinyl)sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate is sourced from PubChem (CID 21172293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).