ethyl 2-[2-ethylsulfanyl-3-hydroxy-4-[2-[3-oxo-6-(sulfanylcarbamoyl)-1H-isoindol-2-yl]acetyl]phenoxy]acetate

C23H24N2O7S2 — CID 91470183

About ethyl 2-[2-ethylsulfanyl-3-hydroxy-4-[2-[3-oxo-6-(sulfanylcarbamoyl)-1H-isoindol-2-yl]acetyl]phenoxy]acetate

ethyl 2-[2-ethylsulfanyl-3-hydroxy-4-[2-[3-oxo-6-(sulfanylcarbamoyl)-1H-isoindol-2-yl]acetyl]phenoxy]acetate (PubChem CID 91470183) has the molecular formula C23H24N2O7S2 and a molecular weight of 504.59 g/mol. Its IUPAC name is ethyl 2-[2-ethylsulfanyl-3-hydroxy-4-[2-[3-oxo-6-(sulfanylcarbamoyl)-1H-isoindol-2-yl]acetyl]phenoxy]acetate.

Molecular Properties

• Compound Name: ethyl 2-[2-ethylsulfanyl-3-hydroxy-4-[2-[3-oxo-6-(sulfanylcarbamoyl)-1H-isoindol-2-yl]acetyl]phenoxy]acetate
• PubChem CID: 91470183
• Molecular Formula: C23H24N2O7S2
• Molecular Weight: 504.59 g/mol
• Exact Mass: 504.10
• IUPAC Name: ethyl 2-[2-ethylsulfanyl-3-hydroxy-4-[2-[3-oxo-6-(sulfanylcarbamoyl)-1H-isoindol-2-yl]acetyl]phenoxy]acetate
• SMILES: CCOC(=O)COc1ccc(C(=O)CN2Cc3cc(C(=O)NS)ccc3C2=O)c(O)c1SCC
• InChI: InChI=1S/C23H24N2O7S2/c1-3-31-19(27)12-32-18-8-7-16(20(28)21(18)34-4-2)17(26)11-25-10-14-9-13(22(29)24-33)5-6-15(14)23(25)30/h5-9,28,33H,3-4,10-12H2,1-2H3,(H,24,29)
• InChIKey: SJEVLWGNXJEPDQ-UHFFFAOYSA-N
• XLogP: 2.86
• TPSA: 122.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.59
LogP ≤ 5	2.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-ethylsulfanyl-3-hydroxy-4-[2-[3-oxo-6-(sulfanylcarbamoyl)-1H-isoindol-2-yl]acetyl]phenoxy]acetate?

The IUPAC name of ethyl 2-[2-ethylsulfanyl-3-hydroxy-4-[2-[3-oxo-6-(sulfanylcarbamoyl)-1H-isoindol-2-yl]acetyl]phenoxy]acetate (CID 91470183) is ethyl 2-[2-ethylsulfanyl-3-hydroxy-4-[2-[3-oxo-6-(sulfanylcarbamoyl)-1H-isoindol-2-yl]acetyl]phenoxy]acetate.

What is the SMILES notation for ethyl 2-[2-ethylsulfanyl-3-hydroxy-4-[2-[3-oxo-6-(sulfanylcarbamoyl)-1H-isoindol-2-yl]acetyl]phenoxy]acetate?

The canonical SMILES for ethyl 2-[2-ethylsulfanyl-3-hydroxy-4-[2-[3-oxo-6-(sulfanylcarbamoyl)-1H-isoindol-2-yl]acetyl]phenoxy]acetate is CCOC(=O)COc1ccc(C(=O)CN2Cc3cc(C(=O)NS)ccc3C2=O)c(O)c1SCC.

What is the InChIKey of ethyl 2-[2-ethylsulfanyl-3-hydroxy-4-[2-[3-oxo-6-(sulfanylcarbamoyl)-1H-isoindol-2-yl]acetyl]phenoxy]acetate?

The InChIKey is SJEVLWGNXJEPDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O7S2/c1-3-31-19(27)12-32-18-8-7-16(20(28)21(18)34-4-2)17(26)11-25-10-14-9-13(22(29)24-33)5-6-15(14)23(25)30/h5-9,28,33H,3-4,10-12H2,1-2H3,(H,24,29).

What are the key properties of ethyl 2-[2-ethylsulfanyl-3-hydroxy-4-[2-[3-oxo-6-(sulfanylcarbamoyl)-1H-isoindol-2-yl]acetyl]phenoxy]acetate?

ethyl 2-[2-ethylsulfanyl-3-hydroxy-4-[2-[3-oxo-6-(sulfanylcarbamoyl)-1H-isoindol-2-yl]acetyl]phenoxy]acetate has a molecular weight of 504.59 g/mol, XLogP of 2.86, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2-ethylsulfanyl-3-hydroxy-4-[2-[3-oxo-6-(sulfanylcarbamoyl)-1H-isoindol-2-yl]acetyl]phenoxy]acetate is sourced from PubChem (CID 91470183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).