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

C34H27N3O8S — CID 21172280

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

[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-[3-[[3-cyano-6-(4-methoxyphenyl)-2-pyridinyl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate (PubChem CID 21172280) has the molecular formula C34H27N3O8S and a molecular weight of 637.67 g/mol. Its IUPAC name is [2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-[3-[[3-cyano-6-(4-methoxyphenyl)-2-pyridinyl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate.

Molecular Properties

• Compound Name: [2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-[3-[[3-cyano-6-(4-methoxyphenyl)-2-pyridinyl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate
• PubChem CID: 21172280
• Molecular Formula: C34H27N3O8S
• Molecular Weight: 637.67 g/mol
• Exact Mass: 637.15
• IUPAC Name: [2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-[3-[[3-cyano-6-(4-methoxyphenyl)-2-pyridinyl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate
• SMILES: COc1ccc(-c2ccc(C#N)c(SC3CC(=O)N(c4ccc(C(=O)OCC(=O)c5ccc(OC)c(OC)c5)cc4)C3=O)n2)cc1
• InChI: InChI=1S/C34H27N3O8S/c1-42-25-12-6-20(7-13-25)26-14-8-23(18-35)32(36-26)46-30-17-31(39)37(33(30)40)24-10-4-21(5-11-24)34(41)45-19-27(38)22-9-15-28(43-2)29(16-22)44-3/h4-16,30H,17,19H2,1-3H3
• InChIKey: AWHWXXWNPBNBLM-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 145.12 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	637.67
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	0
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-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-[3-[[3-cyano-6-(4-methoxyphenyl)-2-pyridinyl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate?

The IUPAC name of [2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-[3-[[3-cyano-6-(4-methoxyphenyl)-2-pyridinyl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate (CID 21172280) is [2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-[3-[[3-cyano-6-(4-methoxyphenyl)-2-pyridinyl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate.

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

The canonical SMILES for [2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-[3-[[3-cyano-6-(4-methoxyphenyl)-2-pyridinyl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate is COc1ccc(-c2ccc(C#N)c(SC3CC(=O)N(c4ccc(C(=O)OCC(=O)c5ccc(OC)c(OC)c5)cc4)C3=O)n2)cc1.

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

The InChIKey is AWHWXXWNPBNBLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H27N3O8S/c1-42-25-12-6-20(7-13-25)26-14-8-23(18-35)32(36-26)46-30-17-31(39)37(33(30)40)24-10-4-21(5-11-24)34(41)45-19-27(38)22-9-15-28(43-2)29(16-22)44-3/h4-16,30H,17,19H2,1-3H3.

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

[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-[3-[[3-cyano-6-(4-methoxyphenyl)-2-pyridinyl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate has a molecular weight of 637.67 g/mol, XLogP of 5.11, 11 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-[3-[[3-cyano-6-(4-methoxyphenyl)-2-pyridinyl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate is sourced from PubChem (CID 21172280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).