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

C30H27N3O6S — CID 21169995

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

[2-(4-ethoxyphenyl)-2-oxoethyl] 4-[3-[(3-cyano-6-propan-2-yl-2-pyridinyl)sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate (PubChem CID 21169995) has the molecular formula C30H27N3O6S and a molecular weight of 557.63 g/mol. Its IUPAC name is [2-(4-ethoxyphenyl)-2-oxoethyl] 4-[3-[(3-cyano-6-propan-2-yl-2-pyridinyl)sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate.

Molecular Properties

• Compound Name: [2-(4-ethoxyphenyl)-2-oxoethyl] 4-[3-[(3-cyano-6-propan-2-yl-2-pyridinyl)sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate
• PubChem CID: 21169995
• Molecular Formula: C30H27N3O6S
• Molecular Weight: 557.63 g/mol
• Exact Mass: 557.16
• IUPAC Name: [2-(4-ethoxyphenyl)-2-oxoethyl] 4-[3-[(3-cyano-6-propan-2-yl-2-pyridinyl)sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate
• SMILES: CCOc1ccc(C(=O)COC(=O)c2ccc(N3C(=O)CC(Sc4nc(C(C)C)ccc4C#N)C3=O)cc2)cc1
• InChI: InChI=1S/C30H27N3O6S/c1-4-38-23-12-7-19(8-13-23)25(34)17-39-30(37)20-5-10-22(11-6-20)33-27(35)15-26(29(33)36)40-28-21(16-31)9-14-24(32-28)18(2)3/h5-14,18,26H,4,15,17H2,1-3H3
• InChIKey: IVPBSWVOOLNLHD-UHFFFAOYSA-N
• XLogP: 4.94
• TPSA: 126.66 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.63
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-(4-ethoxyphenyl)-2-oxoethyl] 4-[3-[(3-cyano-6-propan-2-yl-2-pyridinyl)sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate?

The IUPAC name of [2-(4-ethoxyphenyl)-2-oxoethyl] 4-[3-[(3-cyano-6-propan-2-yl-2-pyridinyl)sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate (CID 21169995) is [2-(4-ethoxyphenyl)-2-oxoethyl] 4-[3-[(3-cyano-6-propan-2-yl-2-pyridinyl)sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate.

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

The canonical SMILES for [2-(4-ethoxyphenyl)-2-oxoethyl] 4-[3-[(3-cyano-6-propan-2-yl-2-pyridinyl)sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate is CCOc1ccc(C(=O)COC(=O)c2ccc(N3C(=O)CC(Sc4nc(C(C)C)ccc4C#N)C3=O)cc2)cc1.

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

The InChIKey is IVPBSWVOOLNLHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27N3O6S/c1-4-38-23-12-7-19(8-13-23)25(34)17-39-30(37)20-5-10-22(11-6-20)33-27(35)15-26(29(33)36)40-28-21(16-31)9-14-24(32-28)18(2)3/h5-14,18,26H,4,15,17H2,1-3H3.

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

[2-(4-ethoxyphenyl)-2-oxoethyl] 4-[3-[(3-cyano-6-propan-2-yl-2-pyridinyl)sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate has a molecular weight of 557.63 g/mol, XLogP of 4.94, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(4-ethoxyphenyl)-2-oxoethyl] 4-[3-[(3-cyano-6-propan-2-yl-2-pyridinyl)sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate is sourced from PubChem (CID 21169995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).