[2-(4-ethoxyphenyl)-2-oxoethyl] 4-[3-[[6-amino-3,5-dicyano-4-(4-ethylphenyl)-2-pyridinyl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate

C36H29N5O6S — CID 21172626

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

[2-(4-ethoxyphenyl)-2-oxoethyl] 4-[3-[[6-amino-3,5-dicyano-4-(4-ethylphenyl)-2-pyridinyl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate (PubChem CID 21172626) has the molecular formula C36H29N5O6S and a molecular weight of 659.72 g/mol. Its IUPAC name is [2-(4-ethoxyphenyl)-2-oxoethyl] 4-[3-[[6-amino-3,5-dicyano-4-(4-ethylphenyl)-2-pyridinyl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate.

Molecular Properties

• Compound Name: [2-(4-ethoxyphenyl)-2-oxoethyl] 4-[3-[[6-amino-3,5-dicyano-4-(4-ethylphenyl)-2-pyridinyl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate
• PubChem CID: 21172626
• Molecular Formula: C36H29N5O6S
• Molecular Weight: 659.72 g/mol
• Exact Mass: 659.18
• IUPAC Name: [2-(4-ethoxyphenyl)-2-oxoethyl] 4-[3-[[6-amino-3,5-dicyano-4-(4-ethylphenyl)-2-pyridinyl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate
• SMILES: CCOc1ccc(C(=O)COC(=O)c2ccc(N3C(=O)CC(Sc4nc(N)c(C#N)c(-c5ccc(CC)cc5)c4C#N)C3=O)cc2)cc1
• InChI: InChI=1S/C36H29N5O6S/c1-3-21-5-7-23(8-6-21)32-27(18-37)33(39)40-34(28(32)19-38)48-30-17-31(43)41(35(30)44)25-13-9-24(10-14-25)36(45)47-20-29(42)22-11-15-26(16-12-22)46-4-2/h5-16,30H,3-4,17,20H2,1-2H3,(H2,39,40)
• InChIKey: LZJKCOGRCLKKJI-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 176.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	659.72
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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-[[6-amino-3,5-dicyano-4-(4-ethylphenyl)-2-pyridinyl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate?

The IUPAC name of [2-(4-ethoxyphenyl)-2-oxoethyl] 4-[3-[[6-amino-3,5-dicyano-4-(4-ethylphenyl)-2-pyridinyl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate (CID 21172626) is [2-(4-ethoxyphenyl)-2-oxoethyl] 4-[3-[[6-amino-3,5-dicyano-4-(4-ethylphenyl)-2-pyridinyl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate.

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

The canonical SMILES for [2-(4-ethoxyphenyl)-2-oxoethyl] 4-[3-[[6-amino-3,5-dicyano-4-(4-ethylphenyl)-2-pyridinyl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate is CCOc1ccc(C(=O)COC(=O)c2ccc(N3C(=O)CC(Sc4nc(N)c(C#N)c(-c5ccc(CC)cc5)c4C#N)C3=O)cc2)cc1.

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

The InChIKey is LZJKCOGRCLKKJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H29N5O6S/c1-3-21-5-7-23(8-6-21)32-27(18-37)33(39)40-34(28(32)19-38)48-30-17-31(43)41(35(30)44)25-13-9-24(10-14-25)36(45)47-20-29(42)22-11-15-26(16-12-22)46-4-2/h5-16,30H,3-4,17,20H2,1-2H3,(H2,39,40).

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

[2-(4-ethoxyphenyl)-2-oxoethyl] 4-[3-[[6-amino-3,5-dicyano-4-(4-ethylphenyl)-2-pyridinyl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate has a molecular weight of 659.72 g/mol, XLogP of 5.50, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(4-ethoxyphenyl)-2-oxoethyl] 4-[3-[[6-amino-3,5-dicyano-4-(4-ethylphenyl)-2-pyridinyl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate is sourced from PubChem (CID 21172626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).