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

C33H23N5O6S — CID 21171897

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

[2-(2-methoxyphenyl)-2-oxoethyl] 4-[3-[(6-amino-3,5-dicyano-4-phenyl-2-pyridinyl)sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate (PubChem CID 21171897) has the molecular formula C33H23N5O6S and a molecular weight of 617.64 g/mol. Its IUPAC name is [2-(2-methoxyphenyl)-2-oxoethyl] 4-[3-[(6-amino-3,5-dicyano-4-phenyl-2-pyridinyl)sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate.

Molecular Properties

• Compound Name: [2-(2-methoxyphenyl)-2-oxoethyl] 4-[3-[(6-amino-3,5-dicyano-4-phenyl-2-pyridinyl)sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate
• PubChem CID: 21171897
• Molecular Formula: C33H23N5O6S
• Molecular Weight: 617.64 g/mol
• Exact Mass: 617.14
• IUPAC Name: [2-(2-methoxyphenyl)-2-oxoethyl] 4-[3-[(6-amino-3,5-dicyano-4-phenyl-2-pyridinyl)sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate
• SMILES: COc1ccccc1C(=O)COC(=O)c1ccc(N2C(=O)CC(Sc3nc(N)c(C#N)c(-c4ccccc4)c3C#N)C2=O)cc1
• InChI: InChI=1S/C33H23N5O6S/c1-43-26-10-6-5-9-22(26)25(39)18-44-33(42)20-11-13-21(14-12-20)38-28(40)15-27(32(38)41)45-31-24(17-35)29(19-7-3-2-4-8-19)23(16-34)30(36)37-31/h2-14,27H,15,18H2,1H3,(H2,36,37)
• InChIKey: QPHWOCBCEQVZER-UHFFFAOYSA-N
• XLogP: 4.55
• TPSA: 176.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.64
LogP ≤ 5	4.55
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-(2-methoxyphenyl)-2-oxoethyl] 4-[3-[(6-amino-3,5-dicyano-4-phenyl-2-pyridinyl)sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate?

The IUPAC name of [2-(2-methoxyphenyl)-2-oxoethyl] 4-[3-[(6-amino-3,5-dicyano-4-phenyl-2-pyridinyl)sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate (CID 21171897) is [2-(2-methoxyphenyl)-2-oxoethyl] 4-[3-[(6-amino-3,5-dicyano-4-phenyl-2-pyridinyl)sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate.

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

The canonical SMILES for [2-(2-methoxyphenyl)-2-oxoethyl] 4-[3-[(6-amino-3,5-dicyano-4-phenyl-2-pyridinyl)sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate is COc1ccccc1C(=O)COC(=O)c1ccc(N2C(=O)CC(Sc3nc(N)c(C#N)c(-c4ccccc4)c3C#N)C2=O)cc1.

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

The InChIKey is QPHWOCBCEQVZER-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H23N5O6S/c1-43-26-10-6-5-9-22(26)25(39)18-44-33(42)20-11-13-21(14-12-20)38-28(40)15-27(32(38)41)45-31-24(17-35)29(19-7-3-2-4-8-19)23(16-34)30(36)37-31/h2-14,27H,15,18H2,1H3,(H2,36,37).

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

[2-(2-methoxyphenyl)-2-oxoethyl] 4-[3-[(6-amino-3,5-dicyano-4-phenyl-2-pyridinyl)sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate has a molecular weight of 617.64 g/mol, XLogP of 4.55, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(2-methoxyphenyl)-2-oxoethyl] 4-[3-[(6-amino-3,5-dicyano-4-phenyl-2-pyridinyl)sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate is sourced from PubChem (CID 21171897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).