[2-(2-methoxyphenyl)-2-oxoethyl] 4-[3-[[5-(5-methylfuran-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate

C28H22N4O7S — CID 22786782

About [2-(2-methoxyphenyl)-2-oxoethyl] 4-[3-[[5-(5-methylfuran-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate

[2-(2-methoxyphenyl)-2-oxoethyl] 4-[3-[[5-(5-methylfuran-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate (PubChem CID 22786782) has the molecular formula C28H22N4O7S and a molecular weight of 558.57 g/mol. Its IUPAC name is [2-(2-methoxyphenyl)-2-oxoethyl] 4-[3-[[5-(5-methylfuran-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate.

Molecular Properties

• Compound Name: [2-(2-methoxyphenyl)-2-oxoethyl] 4-[3-[[5-(5-methylfuran-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate
• PubChem CID: 22786782
• Molecular Formula: C28H22N4O7S
• Molecular Weight: 558.57 g/mol
• Exact Mass: 558.12
• IUPAC Name: [2-(2-methoxyphenyl)-2-oxoethyl] 4-[3-[[5-(5-methylfuran-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate
• SMILES: COc1ccccc1C(=O)COC(=O)c1ccc(N2C(=O)CC(Sc3nncc(-c4ccc(C)o4)n3)C2=O)cc1
• InChI: InChI=1S/C28H22N4O7S/c1-16-7-12-23(39-16)20-14-29-31-28(30-20)40-24-13-25(34)32(26(24)35)18-10-8-17(9-11-18)27(36)38-15-21(33)19-5-3-4-6-22(19)37-2/h3-12,14,24H,13,15H2,1-2H3
• InChIKey: LMZLTXUSIICBQY-UHFFFAOYSA-N
• XLogP: 3.91
• TPSA: 141.79 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.57
LogP ≤ 5	3.91
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-(2-methoxyphenyl)-2-oxoethyl] 4-[3-[[5-(5-methylfuran-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate?

The IUPAC name of [2-(2-methoxyphenyl)-2-oxoethyl] 4-[3-[[5-(5-methylfuran-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate (CID 22786782) is [2-(2-methoxyphenyl)-2-oxoethyl] 4-[3-[[5-(5-methylfuran-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate.

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

The canonical SMILES for [2-(2-methoxyphenyl)-2-oxoethyl] 4-[3-[[5-(5-methylfuran-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate is COc1ccccc1C(=O)COC(=O)c1ccc(N2C(=O)CC(Sc3nncc(-c4ccc(C)o4)n3)C2=O)cc1.

What is the InChIKey of [2-(2-methoxyphenyl)-2-oxoethyl] 4-[3-[[5-(5-methylfuran-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate?

The InChIKey is LMZLTXUSIICBQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22N4O7S/c1-16-7-12-23(39-16)20-14-29-31-28(30-20)40-24-13-25(34)32(26(24)35)18-10-8-17(9-11-18)27(36)38-15-21(33)19-5-3-4-6-22(19)37-2/h3-12,14,24H,13,15H2,1-2H3.

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

[2-(2-methoxyphenyl)-2-oxoethyl] 4-[3-[[5-(5-methylfuran-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate has a molecular weight of 558.57 g/mol, XLogP of 3.91, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(2-methoxyphenyl)-2-oxoethyl] 4-[3-[[5-(5-methylfuran-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate is sourced from PubChem (CID 22786782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).