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

C22H22N2O8S — CID 91035343

IUPACethyl 2-[3-hydroxy-5-methoxy-4-[2-[3-oxo-6-(sulfanylcarbamoyl)-1H-isoindol-2-yl]acetyl]phenoxy]acetate
SMILESCCOC(=O)COc1cc(O)c(C(=O)CN2Cc3cc(C(=O)NS)ccc3C2=O)c(OC)c1
InChIInChI=1S/C22H22N2O8S/c1-3-31-19(27)11-32-14-7-16(25)20(18(8-14)30-2)17(26)10-24-9-13-6-12(21(28)23-33)4-5-15(13)22(24)29/h4-8,25,33H,3,9-11H2,1-2H3,(H,23,28)
InChIKeyBPJIRHUSYKRSFG-UHFFFAOYSA-N
MW474.49 g/mol
LogP1.76
Rot. Bonds9

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

ethyl 2-[3-hydroxy-5-methoxy-4-[2-[3-oxo-6-(sulfanylcarbamoyl)-1H-isoindol-2-yl]acetyl]phenoxy]acetate (PubChem CID 91035343) has the molecular formula C22H22N2O8S and a molecular weight of 474.49 g/mol. Its IUPAC name is ethyl 2-[3-hydroxy-5-methoxy-4-[2-[3-oxo-6-(sulfanylcarbamoyl)-1H-isoindol-2-yl]acetyl]phenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[3-hydroxy-5-methoxy-4-[2-[3-oxo-6-(sulfanylcarbamoyl)-1H-isoindol-2-yl]acetyl]phenoxy]acetate
PubChem CID91035343
Molecular FormulaC22H22N2O8S
Molecular Weight474.49 g/mol
Exact Mass474.11
IUPAC Nameethyl 2-[3-hydroxy-5-methoxy-4-[2-[3-oxo-6-(sulfanylcarbamoyl)-1H-isoindol-2-yl]acetyl]phenoxy]acetate
SMILESCCOC(=O)COc1cc(O)c(C(=O)CN2Cc3cc(C(=O)NS)ccc3C2=O)c(OC)c1
InChIInChI=1S/C22H22N2O8S/c1-3-31-19(27)11-32-14-7-16(25)20(18(8-14)30-2)17(26)10-24-9-13-6-12(21(28)23-33)4-5-15(13)22(24)29/h4-8,25,33H,3,9-11H2,1-2H3,(H,23,28)
InChIKeyBPJIRHUSYKRSFG-UHFFFAOYSA-N
XLogP1.76
TPSA131.47 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.49
LogP ≤ 51.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze ethyl 2-[3-hydroxy-5-methoxy-4-[2-[3-oxo-6-(sulfanylcarbamoyl)-1H-isoindol-2-yl]acetyl]phenoxy]acetate with MolForge

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Related Compounds

ethyl 2-[2-tert-butyl-5-hydroxy-4-[2-[3-oxo-6-(sulfanylcarbamoyl)-1H-isoindol-2-yl]acetyl]phenoxy]acetate
CID 91033177
ethyl 2-[2-ethylsulfanyl-3-hydroxy-4-[2-[3-oxo-6-(sulfanylcarbamoyl)-1H-isoindol-2-yl]acetyl]phenoxy]acetate
CID 91470183
ethyl 2-[4-[2-(6-carbamothioyl-3-oxo-1H-isoindol-2-yl)acetyl]-3-methoxyphenoxy]acetate
CID 87323534
ethyl 2-[4-hydroxy-3-[2-[6-(C-methylsulfanylcarbonimidoyl)-3-oxo-1H-isoindol-2-yl]acetyl]phenoxy]acetate
CID 68713302
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-[4-[2-(6-carbamimidoyl-3-oxo-1H-isoindol-2-yl)acetyl]-2-(2-ethoxy-2-oxoethoxy)phenoxy]acetate
CID 11466124
methyl 2-[4-[2-(6-carbamothioyl-3-oxo-1H-isoindol-2-yl)acetyl]phenoxy]acetate
CID 87323388
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-[4-[2-[6-[(Z)-N'-hydroxycarbamimidoyl]-3-oxo-1H-isoindol-2-yl]acetyl]-3-prop-2-enoxyphenoxy]acetate
CID 87323583
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-[(acetylhydrazinylidene)methyl]-3-oxo-1H-isoindol-2-yl]acetyl]-3-hydroxyphenoxy]acetate
CID 67246259
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-[3-hydroxy-5-methoxy-4-[2-[3-oxo-6-(sulfanylcarbamoyl)-1H-isoindol-2-yl]acetyl]phenoxy]acetate?
The IUPAC name of ethyl 2-[3-hydroxy-5-methoxy-4-[2-[3-oxo-6-(sulfanylcarbamoyl)-1H-isoindol-2-yl]acetyl]phenoxy]acetate (CID 91035343) is ethyl 2-[3-hydroxy-5-methoxy-4-[2-[3-oxo-6-(sulfanylcarbamoyl)-1H-isoindol-2-yl]acetyl]phenoxy]acetate.
What is the SMILES notation for ethyl 2-[3-hydroxy-5-methoxy-4-[2-[3-oxo-6-(sulfanylcarbamoyl)-1H-isoindol-2-yl]acetyl]phenoxy]acetate?
The canonical SMILES for ethyl 2-[3-hydroxy-5-methoxy-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)c(OC)c1.
What is the InChIKey of ethyl 2-[3-hydroxy-5-methoxy-4-[2-[3-oxo-6-(sulfanylcarbamoyl)-1H-isoindol-2-yl]acetyl]phenoxy]acetate?
The InChIKey is BPJIRHUSYKRSFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O8S/c1-3-31-19(27)11-32-14-7-16(25)20(18(8-14)30-2)17(26)10-24-9-13-6-12(21(28)23-33)4-5-15(13)22(24)29/h4-8,25,33H,3,9-11H2,1-2H3,(H,23,28).
What are the key properties of ethyl 2-[3-hydroxy-5-methoxy-4-[2-[3-oxo-6-(sulfanylcarbamoyl)-1H-isoindol-2-yl]acetyl]phenoxy]acetate?
ethyl 2-[3-hydroxy-5-methoxy-4-[2-[3-oxo-6-(sulfanylcarbamoyl)-1H-isoindol-2-yl]acetyl]phenoxy]acetate has a molecular weight of 474.49 g/mol, XLogP of 1.76, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-hydroxy-5-methoxy-4-[2-[3-oxo-6-(sulfanylcarbamoyl)-1H-isoindol-2-yl]acetyl]phenoxy]acetate is sourced from PubChem (CID 91035343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).