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

C32H21Cl2N3O6S — CID 21172423

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

[2-(4-methoxyphenyl)-2-oxoethyl] 4-[3-[[3-cyano-6-(3,4-dichlorophenyl)-2-pyridinyl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate (PubChem CID 21172423) has the molecular formula C32H21Cl2N3O6S and a molecular weight of 646.51 g/mol. Its IUPAC name is [2-(4-methoxyphenyl)-2-oxoethyl] 4-[3-[[3-cyano-6-(3,4-dichlorophenyl)-2-pyridinyl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate.

Molecular Properties

• Compound Name: [2-(4-methoxyphenyl)-2-oxoethyl] 4-[3-[[3-cyano-6-(3,4-dichlorophenyl)-2-pyridinyl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate
• PubChem CID: 21172423
• Molecular Formula: C32H21Cl2N3O6S
• Molecular Weight: 646.51 g/mol
• Exact Mass: 645.05
• IUPAC Name: [2-(4-methoxyphenyl)-2-oxoethyl] 4-[3-[[3-cyano-6-(3,4-dichlorophenyl)-2-pyridinyl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate
• SMILES: COc1ccc(C(=O)COC(=O)c2ccc(N3C(=O)CC(Sc4nc(-c5ccc(Cl)c(Cl)c5)ccc4C#N)C3=O)cc2)cc1
• InChI: InChI=1S/C32H21Cl2N3O6S/c1-42-23-10-4-18(5-11-23)27(38)17-43-32(41)19-2-8-22(9-3-19)37-29(39)15-28(31(37)40)44-30-21(16-35)7-13-26(36-30)20-6-12-24(33)25(34)14-20/h2-14,28H,15,17H2,1H3
• InChIKey: QVXDRQHKXOBJJI-UHFFFAOYSA-N
• XLogP: 6.40
• TPSA: 126.66 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.51
LogP ≤ 5	6.40
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-methoxyphenyl)-2-oxoethyl] 4-[3-[[3-cyano-6-(3,4-dichlorophenyl)-2-pyridinyl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate?

The IUPAC name of [2-(4-methoxyphenyl)-2-oxoethyl] 4-[3-[[3-cyano-6-(3,4-dichlorophenyl)-2-pyridinyl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate (CID 21172423) is [2-(4-methoxyphenyl)-2-oxoethyl] 4-[3-[[3-cyano-6-(3,4-dichlorophenyl)-2-pyridinyl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate.

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

The canonical SMILES for [2-(4-methoxyphenyl)-2-oxoethyl] 4-[3-[[3-cyano-6-(3,4-dichlorophenyl)-2-pyridinyl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate is COc1ccc(C(=O)COC(=O)c2ccc(N3C(=O)CC(Sc4nc(-c5ccc(Cl)c(Cl)c5)ccc4C#N)C3=O)cc2)cc1.

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

The InChIKey is QVXDRQHKXOBJJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H21Cl2N3O6S/c1-42-23-10-4-18(5-11-23)27(38)17-43-32(41)19-2-8-22(9-3-19)37-29(39)15-28(31(37)40)44-30-21(16-35)7-13-26(36-30)20-6-12-24(33)25(34)14-20/h2-14,28H,15,17H2,1H3.

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

[2-(4-methoxyphenyl)-2-oxoethyl] 4-[3-[[3-cyano-6-(3,4-dichlorophenyl)-2-pyridinyl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate has a molecular weight of 646.51 g/mol, XLogP of 6.40, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(4-methoxyphenyl)-2-oxoethyl] 4-[3-[[3-cyano-6-(3,4-dichlorophenyl)-2-pyridinyl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate is sourced from PubChem (CID 21172423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).