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

C22H22N2O6S — CID 68713302

IUPACethyl 2-[4-hydroxy-3-[2-[6-(C-methylsulfanylcarbonimidoyl)-3-oxo-1H-isoindol-2-yl]acetyl]phenoxy]acetate
SMILES[H]/N=C(\SC)c1ccc2c(c1)CN(CC(=O)c1cc(OCC(=O)OCC)ccc1O)C2=O
InChIInChI=1S/C22H22N2O6S/c1-3-29-20(27)12-30-15-5-7-18(25)17(9-15)19(26)11-24-10-14-8-13(21(23)31-2)4-6-16(14)22(24)28/h4-9,23,25H,3,10-12H2,1-2H3/b23-21-
InChIKeyGFSDPEOZFMIVIP-LNVKXUELSA-N
MW442.49 g/mol
LogP2.86
Rot. Bonds8

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

ethyl 2-[4-hydroxy-3-[2-[6-(C-methylsulfanylcarbonimidoyl)-3-oxo-1H-isoindol-2-yl]acetyl]phenoxy]acetate (PubChem CID 68713302) has the molecular formula C22H22N2O6S and a molecular weight of 442.49 g/mol. Its IUPAC name is ethyl 2-[4-hydroxy-3-[2-[6-(C-methylsulfanylcarbonimidoyl)-3-oxo-1H-isoindol-2-yl]acetyl]phenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[4-hydroxy-3-[2-[6-(C-methylsulfanylcarbonimidoyl)-3-oxo-1H-isoindol-2-yl]acetyl]phenoxy]acetate
PubChem CID68713302
Molecular FormulaC22H22N2O6S
Molecular Weight442.49 g/mol
Exact Mass442.12
IUPAC Nameethyl 2-[4-hydroxy-3-[2-[6-(C-methylsulfanylcarbonimidoyl)-3-oxo-1H-isoindol-2-yl]acetyl]phenoxy]acetate
SMILES[H]/N=C(\SC)c1ccc2c(c1)CN(CC(=O)c1cc(OCC(=O)OCC)ccc1O)C2=O
InChIInChI=1S/C22H22N2O6S/c1-3-29-20(27)12-30-15-5-7-18(25)17(9-15)19(26)11-24-10-14-8-13(21(23)31-2)4-6-16(14)22(24)28/h4-9,23,25H,3,10-12H2,1-2H3/b23-21-
InChIKeyGFSDPEOZFMIVIP-LNVKXUELSA-N
XLogP2.86
TPSA116.99 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.49
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[2-(2-ethoxy-2-oxoethoxy)-4-[2-[6-(C-methylsulfanylcarbonimidoyl)-3-oxo-1H-isoindol-2-yl]acetyl]phenoxy]acetate
CID 67246715
ethyl 2-[2-ethylsulfanyl-3-hydroxy-4-[2-[6-(C-methylsulfanylcarbonimidoyl)-3-oxo-1H-isoindol-2-yl]acetyl]phenoxy]acetate
CID 67246009
ethyl 2-[4-[2-(6-carbamimidoyl-3-oxo-1H-isoindol-2-yl)acetyl]-2-(2-ethoxy-2-oxoethoxy)phenoxy]acetate
CID 11466124
ethyl 2-[4-[2-(6-carbamothioyl-3-oxo-1H-isoindol-2-yl)acetyl]-3-methoxyphenoxy]acetate
CID 87323534
ethyl 2-[2-ethylsulfanyl-3-hydroxy-4-[2-[3-oxo-6-(sulfanylcarbamoyl)-1H-isoindol-2-yl]acetyl]phenoxy]acetate
CID 91470183
ethyl 2-[3-hydroxy-5-methoxy-4-[2-[3-oxo-6-(sulfanylcarbamoyl)-1H-isoindol-2-yl]acetyl]phenoxy]acetate
CID 91035343
ethyl 2-[2-tert-butyl-5-hydroxy-4-[2-[3-oxo-6-(sulfanylcarbamoyl)-1H-isoindol-2-yl]acetyl]phenoxy]acetate
CID 91033177
ethyl 2-[4-[2-[6-[(Z)-N'-hydroxycarbamimidoyl]-3-oxo-1H-isoindol-2-yl]acetyl]-3-prop-2-enoxyphenoxy]acetate
CID 87323583
ethyl 2-[4-[2-[6-[(acetylhydrazinylidene)methyl]-3-oxo-1H-isoindol-2-yl]acetyl]-3-hydroxyphenoxy]acetate
CID 67246259
ethyl 2-[5-hydroxy-4-[2-[6-[(Z)-N'-hydroxycarbamimidoyl]-3-oxo-1H-isoindol-2-yl]acetyl]-2-propan-2-ylphenoxy]acetate
CID 87323107
ethyl 2-[3-hydroxy-4-[2-[3-oxo-6-(5-oxo-1,2,4-oxadiazolidin-3-yl)-1H-isoindol-2-yl]acetyl]phenoxy]acetate
CID 11385518
ethyl 2-[2-chloro-4-[2-[6-(N'-hydroxycarbamimidoyl)-3-oxo-1H-isoindol-2-yl]acetyl]phenoxy]acetate
CID 73096477

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-hydroxy-3-[2-[6-(C-methylsulfanylcarbonimidoyl)-3-oxo-1H-isoindol-2-yl]acetyl]phenoxy]acetate?
The IUPAC name of ethyl 2-[4-hydroxy-3-[2-[6-(C-methylsulfanylcarbonimidoyl)-3-oxo-1H-isoindol-2-yl]acetyl]phenoxy]acetate (CID 68713302) is ethyl 2-[4-hydroxy-3-[2-[6-(C-methylsulfanylcarbonimidoyl)-3-oxo-1H-isoindol-2-yl]acetyl]phenoxy]acetate.
What is the SMILES notation for ethyl 2-[4-hydroxy-3-[2-[6-(C-methylsulfanylcarbonimidoyl)-3-oxo-1H-isoindol-2-yl]acetyl]phenoxy]acetate?
The canonical SMILES for ethyl 2-[4-hydroxy-3-[2-[6-(C-methylsulfanylcarbonimidoyl)-3-oxo-1H-isoindol-2-yl]acetyl]phenoxy]acetate is [H]/N=C(\SC)c1ccc2c(c1)CN(CC(=O)c1cc(OCC(=O)OCC)ccc1O)C2=O.
What is the InChIKey of ethyl 2-[4-hydroxy-3-[2-[6-(C-methylsulfanylcarbonimidoyl)-3-oxo-1H-isoindol-2-yl]acetyl]phenoxy]acetate?
The InChIKey is GFSDPEOZFMIVIP-LNVKXUELSA-N. The full InChI is InChI=1S/C22H22N2O6S/c1-3-29-20(27)12-30-15-5-7-18(25)17(9-15)19(26)11-24-10-14-8-13(21(23)31-2)4-6-16(14)22(24)28/h4-9,23,25H,3,10-12H2,1-2H3/b23-21-.
What are the key properties of ethyl 2-[4-hydroxy-3-[2-[6-(C-methylsulfanylcarbonimidoyl)-3-oxo-1H-isoindol-2-yl]acetyl]phenoxy]acetate?
ethyl 2-[4-hydroxy-3-[2-[6-(C-methylsulfanylcarbonimidoyl)-3-oxo-1H-isoindol-2-yl]acetyl]phenoxy]acetate has a molecular weight of 442.49 g/mol, XLogP of 2.86, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-hydroxy-3-[2-[6-(C-methylsulfanylcarbonimidoyl)-3-oxo-1H-isoindol-2-yl]acetyl]phenoxy]acetate is sourced from PubChem (CID 68713302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).