ethyl 2-[2-tert-butyl-5-hydroxy-4-[2-[3-oxo-6-(sulfanylcarbamoyl)-1H-isoindol-2-yl]acetyl]phenoxy]acetate

C25H28N2O7S — CID 91033177

About ethyl 2-[2-tert-butyl-5-hydroxy-4-[2-[3-oxo-6-(sulfanylcarbamoyl)-1H-isoindol-2-yl]acetyl]phenoxy]acetate

ethyl 2-[2-tert-butyl-5-hydroxy-4-[2-[3-oxo-6-(sulfanylcarbamoyl)-1H-isoindol-2-yl]acetyl]phenoxy]acetate (PubChem CID 91033177) has the molecular formula C25H28N2O7S and a molecular weight of 500.57 g/mol. Its IUPAC name is ethyl 2-[2-tert-butyl-5-hydroxy-4-[2-[3-oxo-6-(sulfanylcarbamoyl)-1H-isoindol-2-yl]acetyl]phenoxy]acetate.

Molecular Properties

• Compound Name: ethyl 2-[2-tert-butyl-5-hydroxy-4-[2-[3-oxo-6-(sulfanylcarbamoyl)-1H-isoindol-2-yl]acetyl]phenoxy]acetate
• PubChem CID: 91033177
• Molecular Formula: C25H28N2O7S
• Molecular Weight: 500.57 g/mol
• Exact Mass: 500.16
• IUPAC Name: ethyl 2-[2-tert-butyl-5-hydroxy-4-[2-[3-oxo-6-(sulfanylcarbamoyl)-1H-isoindol-2-yl]acetyl]phenoxy]acetate
• SMILES: CCOC(=O)COc1cc(O)c(C(=O)CN2Cc3cc(C(=O)NS)ccc3C2=O)cc1C(C)(C)C
• InChI: InChI=1S/C25H28N2O7S/c1-5-33-22(30)13-34-21-10-19(28)17(9-18(21)25(2,3)4)20(29)12-27-11-15-8-14(23(31)26-35)6-7-16(15)24(27)32/h6-10,28,35H,5,11-13H2,1-4H3,(H,26,31)
• InChIKey: FJNSQFRVZSKCAM-UHFFFAOYSA-N
• XLogP: 3.04
• TPSA: 122.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.57
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-tert-butyl-5-hydroxy-4-[2-[3-oxo-6-(sulfanylcarbamoyl)-1H-isoindol-2-yl]acetyl]phenoxy]acetate?

The IUPAC name of ethyl 2-[2-tert-butyl-5-hydroxy-4-[2-[3-oxo-6-(sulfanylcarbamoyl)-1H-isoindol-2-yl]acetyl]phenoxy]acetate (CID 91033177) is ethyl 2-[2-tert-butyl-5-hydroxy-4-[2-[3-oxo-6-(sulfanylcarbamoyl)-1H-isoindol-2-yl]acetyl]phenoxy]acetate.

What is the SMILES notation for ethyl 2-[2-tert-butyl-5-hydroxy-4-[2-[3-oxo-6-(sulfanylcarbamoyl)-1H-isoindol-2-yl]acetyl]phenoxy]acetate?

The canonical SMILES for ethyl 2-[2-tert-butyl-5-hydroxy-4-[2-[3-oxo-6-(sulfanylcarbamoyl)-1H-isoindol-2-yl]acetyl]phenoxy]acetate is CCOC(=O)COc1cc(O)c(C(=O)CN2Cc3cc(C(=O)NS)ccc3C2=O)cc1C(C)(C)C.

What is the InChIKey of ethyl 2-[2-tert-butyl-5-hydroxy-4-[2-[3-oxo-6-(sulfanylcarbamoyl)-1H-isoindol-2-yl]acetyl]phenoxy]acetate?

The InChIKey is FJNSQFRVZSKCAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O7S/c1-5-33-22(30)13-34-21-10-19(28)17(9-18(21)25(2,3)4)20(29)12-27-11-15-8-14(23(31)26-35)6-7-16(15)24(27)32/h6-10,28,35H,5,11-13H2,1-4H3,(H,26,31).

What are the key properties of ethyl 2-[2-tert-butyl-5-hydroxy-4-[2-[3-oxo-6-(sulfanylcarbamoyl)-1H-isoindol-2-yl]acetyl]phenoxy]acetate?

ethyl 2-[2-tert-butyl-5-hydroxy-4-[2-[3-oxo-6-(sulfanylcarbamoyl)-1H-isoindol-2-yl]acetyl]phenoxy]acetate has a molecular weight of 500.57 g/mol, XLogP of 3.04, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2-tert-butyl-5-hydroxy-4-[2-[3-oxo-6-(sulfanylcarbamoyl)-1H-isoindol-2-yl]acetyl]phenoxy]acetate is sourced from PubChem (CID 91033177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).