ethyl 2-[2-(2-ethoxy-2-oxoethoxy)-4-[2-[6-(C-methylsulfanylcarbonimidoyl)-3-oxo-1H-isoindol-2-yl]acetyl]phenoxy]acetate

C26H28N2O8S — CID 67246715

About ethyl 2-[2-(2-ethoxy-2-oxoethoxy)-4-[2-[6-(C-methylsulfanylcarbonimidoyl)-3-oxo-1H-isoindol-2-yl]acetyl]phenoxy]acetate

ethyl 2-[2-(2-ethoxy-2-oxoethoxy)-4-[2-[6-(C-methylsulfanylcarbonimidoyl)-3-oxo-1H-isoindol-2-yl]acetyl]phenoxy]acetate (PubChem CID 67246715) has the molecular formula C26H28N2O8S and a molecular weight of 528.58 g/mol. Its IUPAC name is ethyl 2-[2-(2-ethoxy-2-oxoethoxy)-4-[2-[6-(C-methylsulfanylcarbonimidoyl)-3-oxo-1H-isoindol-2-yl]acetyl]phenoxy]acetate.

Molecular Properties

• Compound Name: ethyl 2-[2-(2-ethoxy-2-oxoethoxy)-4-[2-[6-(C-methylsulfanylcarbonimidoyl)-3-oxo-1H-isoindol-2-yl]acetyl]phenoxy]acetate
• PubChem CID: 67246715
• Molecular Formula: C26H28N2O8S
• Molecular Weight: 528.58 g/mol
• Exact Mass: 528.16
• IUPAC Name: ethyl 2-[2-(2-ethoxy-2-oxoethoxy)-4-[2-[6-(C-methylsulfanylcarbonimidoyl)-3-oxo-1H-isoindol-2-yl]acetyl]phenoxy]acetate
• SMILES: [H]/N=C(\SC)c1ccc2c(c1)CN(CC(=O)c1ccc(OCC(=O)OCC)c(OCC(=O)OCC)c1)C2=O
• InChI: InChI=1S/C26H28N2O8S/c1-4-33-23(30)14-35-21-9-7-16(11-22(21)36-15-24(31)34-5-2)20(29)13-28-12-18-10-17(25(27)37-3)6-8-19(18)26(28)32/h6-11,27H,4-5,12-15H2,1-3H3/b27-25-
• InChIKey: NGLCSOCJQQYFLD-RFBIWTDZSA-N
• XLogP: 3.10
• TPSA: 132.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.58
LogP ≤ 5	3.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(2-ethoxy-2-oxoethoxy)-4-[2-[6-(C-methylsulfanylcarbonimidoyl)-3-oxo-1H-isoindol-2-yl]acetyl]phenoxy]acetate?

The IUPAC name of ethyl 2-[2-(2-ethoxy-2-oxoethoxy)-4-[2-[6-(C-methylsulfanylcarbonimidoyl)-3-oxo-1H-isoindol-2-yl]acetyl]phenoxy]acetate (CID 67246715) is ethyl 2-[2-(2-ethoxy-2-oxoethoxy)-4-[2-[6-(C-methylsulfanylcarbonimidoyl)-3-oxo-1H-isoindol-2-yl]acetyl]phenoxy]acetate.

What is the SMILES notation for ethyl 2-[2-(2-ethoxy-2-oxoethoxy)-4-[2-[6-(C-methylsulfanylcarbonimidoyl)-3-oxo-1H-isoindol-2-yl]acetyl]phenoxy]acetate?

The canonical SMILES for ethyl 2-[2-(2-ethoxy-2-oxoethoxy)-4-[2-[6-(C-methylsulfanylcarbonimidoyl)-3-oxo-1H-isoindol-2-yl]acetyl]phenoxy]acetate is [H]/N=C(\SC)c1ccc2c(c1)CN(CC(=O)c1ccc(OCC(=O)OCC)c(OCC(=O)OCC)c1)C2=O.

What is the InChIKey of ethyl 2-[2-(2-ethoxy-2-oxoethoxy)-4-[2-[6-(C-methylsulfanylcarbonimidoyl)-3-oxo-1H-isoindol-2-yl]acetyl]phenoxy]acetate?

The InChIKey is NGLCSOCJQQYFLD-RFBIWTDZSA-N. The full InChI is InChI=1S/C26H28N2O8S/c1-4-33-23(30)14-35-21-9-7-16(11-22(21)36-15-24(31)34-5-2)20(29)13-28-12-18-10-17(25(27)37-3)6-8-19(18)26(28)32/h6-11,27H,4-5,12-15H2,1-3H3/b27-25-.

What are the key properties of ethyl 2-[2-(2-ethoxy-2-oxoethoxy)-4-[2-[6-(C-methylsulfanylcarbonimidoyl)-3-oxo-1H-isoindol-2-yl]acetyl]phenoxy]acetate?

ethyl 2-[2-(2-ethoxy-2-oxoethoxy)-4-[2-[6-(C-methylsulfanylcarbonimidoyl)-3-oxo-1H-isoindol-2-yl]acetyl]phenoxy]acetate has a molecular weight of 528.58 g/mol, XLogP of 3.10, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2-(2-ethoxy-2-oxoethoxy)-4-[2-[6-(C-methylsulfanylcarbonimidoyl)-3-oxo-1H-isoindol-2-yl]acetyl]phenoxy]acetate is sourced from PubChem (CID 67246715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).