ethyl 2-[4-[2-(6-carbamothioyl-3-oxo-1H-isoindol-2-yl)acetyl]-3-methoxyphenoxy]acetate

C22H22N2O6S — CID 87323534

IUPACethyl 2-[4-[2-(6-carbamothioyl-3-oxo-1H-isoindol-2-yl)acetyl]-3-methoxyphenoxy]acetate
SMILESCCOC(=O)COc1ccc(C(=O)CN2Cc3cc(C(N)=S)ccc3C2=O)c(OC)c1
InChIInChI=1S/C22H22N2O6S/c1-3-29-20(26)12-30-15-5-7-17(19(9-15)28-2)18(25)11-24-10-14-8-13(21(23)31)4-6-16(14)22(24)27/h4-9H,3,10-12H2,1-2H3,(H2,23,31)
InChIKeySUIRYJJSEPEYQT-UHFFFAOYSA-N
MW442.49 g/mol
LogP2.11
Rot. Bonds9

About ethyl 2-[4-[2-(6-carbamothioyl-3-oxo-1H-isoindol-2-yl)acetyl]-3-methoxyphenoxy]acetate

ethyl 2-[4-[2-(6-carbamothioyl-3-oxo-1H-isoindol-2-yl)acetyl]-3-methoxyphenoxy]acetate (PubChem CID 87323534) has the molecular formula C22H22N2O6S and a molecular weight of 442.49 g/mol. Its IUPAC name is ethyl 2-[4-[2-(6-carbamothioyl-3-oxo-1H-isoindol-2-yl)acetyl]-3-methoxyphenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[2-(6-carbamothioyl-3-oxo-1H-isoindol-2-yl)acetyl]-3-methoxyphenoxy]acetate
PubChem CID87323534
Molecular FormulaC22H22N2O6S
Molecular Weight442.49 g/mol
Exact Mass442.12
IUPAC Nameethyl 2-[4-[2-(6-carbamothioyl-3-oxo-1H-isoindol-2-yl)acetyl]-3-methoxyphenoxy]acetate
SMILESCCOC(=O)COc1ccc(C(=O)CN2Cc3cc(C(N)=S)ccc3C2=O)c(OC)c1
InChIInChI=1S/C22H22N2O6S/c1-3-29-20(26)12-30-15-5-7-17(19(9-15)28-2)18(25)11-24-10-14-8-13(21(23)31)4-6-16(14)22(24)27/h4-9H,3,10-12H2,1-2H3,(H2,23,31)
InChIKeySUIRYJJSEPEYQT-UHFFFAOYSA-N
XLogP2.11
TPSA108.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.49
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 2-[4-[2-(6-carbamothioyl-3-oxo-1H-isoindol-2-yl)acetyl]-3-methoxyphenoxy]acetate with MolForge

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Related Compounds

ethyl 2-[4-[2-[6-[(Z)-N'-hydroxycarbamimidoyl]-3-oxo-1H-isoindol-2-yl]acetyl]-3-prop-2-enoxyphenoxy]acetate
CID 87323583
methyl 2-[4-[2-(6-carbamothioyl-3-oxo-1H-isoindol-2-yl)acetyl]phenoxy]acetate
CID 87323388
ethyl 2-[3-hydroxy-5-methoxy-4-[2-[3-oxo-6-(sulfanylcarbamoyl)-1H-isoindol-2-yl]acetyl]phenoxy]acetate
CID 91035343
ethyl 2-[4-hydroxy-3-[2-[6-(C-methylsulfanylcarbonimidoyl)-3-oxo-1H-isoindol-2-yl]acetyl]phenoxy]acetate
CID 68713302
benzyl 2-[4-[2-(6-carbamothioyl-3-oxo-1H-isoindol-2-yl)acetyl]-3-hydroxy-2-propylphenoxy]acetate
CID 87323475
ethyl 2-[4-[2-(6-carbamimidoyl-3-oxo-1H-isoindol-2-yl)acetyl]-2-(2-ethoxy-2-oxoethoxy)phenoxy]acetate
CID 11466124
2-[4-[2-(6-carbamothioyl-3-oxo-1H-isoindol-2-yl)acetyl]phenoxy]-2-ethylbutanamide
CID 87893854
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
ethyl 2-[2-tert-butyl-5-hydroxy-4-[2-[3-oxo-6-(sulfanylcarbamoyl)-1H-isoindol-2-yl]acetyl]phenoxy]acetate
CID 91033177
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-[2-(2-ethoxy-2-oxoethoxy)-4-[2-[6-(C-methylsulfanylcarbonimidoyl)-3-oxo-1H-isoindol-2-yl]acetyl]phenoxy]acetate
CID 67246715

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[2-(6-carbamothioyl-3-oxo-1H-isoindol-2-yl)acetyl]-3-methoxyphenoxy]acetate?
The IUPAC name of ethyl 2-[4-[2-(6-carbamothioyl-3-oxo-1H-isoindol-2-yl)acetyl]-3-methoxyphenoxy]acetate (CID 87323534) is ethyl 2-[4-[2-(6-carbamothioyl-3-oxo-1H-isoindol-2-yl)acetyl]-3-methoxyphenoxy]acetate.
What is the SMILES notation for ethyl 2-[4-[2-(6-carbamothioyl-3-oxo-1H-isoindol-2-yl)acetyl]-3-methoxyphenoxy]acetate?
The canonical SMILES for ethyl 2-[4-[2-(6-carbamothioyl-3-oxo-1H-isoindol-2-yl)acetyl]-3-methoxyphenoxy]acetate is CCOC(=O)COc1ccc(C(=O)CN2Cc3cc(C(N)=S)ccc3C2=O)c(OC)c1.
What is the InChIKey of ethyl 2-[4-[2-(6-carbamothioyl-3-oxo-1H-isoindol-2-yl)acetyl]-3-methoxyphenoxy]acetate?
The InChIKey is SUIRYJJSEPEYQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O6S/c1-3-29-20(26)12-30-15-5-7-17(19(9-15)28-2)18(25)11-24-10-14-8-13(21(23)31)4-6-16(14)22(24)27/h4-9H,3,10-12H2,1-2H3,(H2,23,31).
What are the key properties of ethyl 2-[4-[2-(6-carbamothioyl-3-oxo-1H-isoindol-2-yl)acetyl]-3-methoxyphenoxy]acetate?
ethyl 2-[4-[2-(6-carbamothioyl-3-oxo-1H-isoindol-2-yl)acetyl]-3-methoxyphenoxy]acetate has a molecular weight of 442.49 g/mol, XLogP of 2.11, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[2-(6-carbamothioyl-3-oxo-1H-isoindol-2-yl)acetyl]-3-methoxyphenoxy]acetate is sourced from PubChem (CID 87323534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).