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

C24H26N2O6S2 — CID 67246009

IUPACethyl 2-[2-ethylsulfanyl-3-hydroxy-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(SCC)c1O)C2=O
InChIInChI=1S/C24H26N2O6S2/c1-4-31-20(28)13-32-19-9-8-17(21(29)22(19)34-5-2)18(27)12-26-11-15-10-14(23(25)33-3)6-7-16(15)24(26)30/h6-10,25,29H,4-5,11-13H2,1-3H3/b25-23-
InChIKeyPYGXSKKDENSANU-BZZOAKBMSA-N
MW502.61 g/mol
LogP3.97
Rot. Bonds10

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

ethyl 2-[2-ethylsulfanyl-3-hydroxy-4-[2-[6-(C-methylsulfanylcarbonimidoyl)-3-oxo-1H-isoindol-2-yl]acetyl]phenoxy]acetate (PubChem CID 67246009) has the molecular formula C24H26N2O6S2 and a molecular weight of 502.61 g/mol. Its IUPAC name is ethyl 2-[2-ethylsulfanyl-3-hydroxy-4-[2-[6-(C-methylsulfanylcarbonimidoyl)-3-oxo-1H-isoindol-2-yl]acetyl]phenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[2-ethylsulfanyl-3-hydroxy-4-[2-[6-(C-methylsulfanylcarbonimidoyl)-3-oxo-1H-isoindol-2-yl]acetyl]phenoxy]acetate
PubChem CID67246009
Molecular FormulaC24H26N2O6S2
Molecular Weight502.61 g/mol
Exact Mass502.12
IUPAC Nameethyl 2-[2-ethylsulfanyl-3-hydroxy-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(SCC)c1O)C2=O
InChIInChI=1S/C24H26N2O6S2/c1-4-31-20(28)13-32-19-9-8-17(21(29)22(19)34-5-2)18(27)12-26-11-15-10-14(23(25)33-3)6-7-16(15)24(26)30/h6-10,25,29H,4-5,11-13H2,1-3H3/b25-23-
InChIKeyPYGXSKKDENSANU-BZZOAKBMSA-N
XLogP3.97
TPSA116.99 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.61
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-ethylsulfanyl-3-hydroxy-4-[2-[6-(C-methylsulfanylcarbonimidoyl)-3-oxo-1H-isoindol-2-yl]acetyl]phenoxy]acetate?
The IUPAC name of ethyl 2-[2-ethylsulfanyl-3-hydroxy-4-[2-[6-(C-methylsulfanylcarbonimidoyl)-3-oxo-1H-isoindol-2-yl]acetyl]phenoxy]acetate (CID 67246009) is ethyl 2-[2-ethylsulfanyl-3-hydroxy-4-[2-[6-(C-methylsulfanylcarbonimidoyl)-3-oxo-1H-isoindol-2-yl]acetyl]phenoxy]acetate.
What is the SMILES notation for ethyl 2-[2-ethylsulfanyl-3-hydroxy-4-[2-[6-(C-methylsulfanylcarbonimidoyl)-3-oxo-1H-isoindol-2-yl]acetyl]phenoxy]acetate?
The canonical SMILES for ethyl 2-[2-ethylsulfanyl-3-hydroxy-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(SCC)c1O)C2=O.
What is the InChIKey of ethyl 2-[2-ethylsulfanyl-3-hydroxy-4-[2-[6-(C-methylsulfanylcarbonimidoyl)-3-oxo-1H-isoindol-2-yl]acetyl]phenoxy]acetate?
The InChIKey is PYGXSKKDENSANU-BZZOAKBMSA-N. The full InChI is InChI=1S/C24H26N2O6S2/c1-4-31-20(28)13-32-19-9-8-17(21(29)22(19)34-5-2)18(27)12-26-11-15-10-14(23(25)33-3)6-7-16(15)24(26)30/h6-10,25,29H,4-5,11-13H2,1-3H3/b25-23-.
What are the key properties of ethyl 2-[2-ethylsulfanyl-3-hydroxy-4-[2-[6-(C-methylsulfanylcarbonimidoyl)-3-oxo-1H-isoindol-2-yl]acetyl]phenoxy]acetate?
ethyl 2-[2-ethylsulfanyl-3-hydroxy-4-[2-[6-(C-methylsulfanylcarbonimidoyl)-3-oxo-1H-isoindol-2-yl]acetyl]phenoxy]acetate has a molecular weight of 502.61 g/mol, XLogP of 3.97, 10 rotatable bonds, 2 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-[6-(C-methylsulfanylcarbonimidoyl)-3-oxo-1H-isoindol-2-yl]acetyl]phenoxy]acetate is sourced from PubChem (CID 67246009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).