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

C20H18N2O5S — CID 87323388

IUPACmethyl 2-[4-[2-(6-carbamothioyl-3-oxo-1H-isoindol-2-yl)acetyl]phenoxy]acetate
SMILESCOC(=O)COc1ccc(C(=O)CN2Cc3cc(C(N)=S)ccc3C2=O)cc1
InChIInChI=1S/C20H18N2O5S/c1-26-18(24)11-27-15-5-2-12(3-6-15)17(23)10-22-9-14-8-13(19(21)28)4-7-16(14)20(22)25/h2-8H,9-11H2,1H3,(H2,21,28)
InChIKeyPBIWNZZUPDTLHF-UHFFFAOYSA-N
MW398.44 g/mol
LogP1.71
Rot. Bonds7

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

methyl 2-[4-[2-(6-carbamothioyl-3-oxo-1H-isoindol-2-yl)acetyl]phenoxy]acetate (PubChem CID 87323388) has the molecular formula C20H18N2O5S and a molecular weight of 398.44 g/mol. Its IUPAC name is methyl 2-[4-[2-(6-carbamothioyl-3-oxo-1H-isoindol-2-yl)acetyl]phenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[2-(6-carbamothioyl-3-oxo-1H-isoindol-2-yl)acetyl]phenoxy]acetate
PubChem CID87323388
Molecular FormulaC20H18N2O5S
Molecular Weight398.44 g/mol
Exact Mass398.09
IUPAC Namemethyl 2-[4-[2-(6-carbamothioyl-3-oxo-1H-isoindol-2-yl)acetyl]phenoxy]acetate
SMILESCOC(=O)COc1ccc(C(=O)CN2Cc3cc(C(N)=S)ccc3C2=O)cc1
InChIInChI=1S/C20H18N2O5S/c1-26-18(24)11-27-15-5-2-12(3-6-15)17(23)10-22-9-14-8-13(19(21)28)4-7-16(14)20(22)25/h2-8H,9-11H2,1H3,(H2,21,28)
InChIKeyPBIWNZZUPDTLHF-UHFFFAOYSA-N
XLogP1.71
TPSA98.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.44
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[4-[2-(6-carbamothioyl-3-oxo-1H-isoindol-2-yl)acetyl]-3-methoxyphenoxy]acetate
CID 87323534
2-[4-[2-(6-carbamothioyl-3-oxo-1H-isoindol-2-yl)acetyl]phenoxy]-2-ethylbutanamide
CID 87893854
propan-2-yl 2-[4-[2-[6-[(Z)-N'-(2-methylpropoxycarbonyl)carbamimidoyl]-3-oxo-1H-isoindol-2-yl]acetyl]phenoxy]acetate
CID 11306772
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
ethyl 2-[3-hydroxy-5-methoxy-4-[2-[3-oxo-6-(sulfanylcarbamoyl)-1H-isoindol-2-yl]acetyl]phenoxy]acetate
CID 91035343
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-chloro-4-[2-[6-(N'-hydroxycarbamimidoyl)-3-oxo-1H-isoindol-2-yl]acetyl]phenoxy]acetate
CID 73096477
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-[2,6-bis(ethylsulfonyl)-4-[2-[6-[(E)-N'-hydroxycarbamimidoyl]-3-oxo-1H-isoindol-2-yl]acetyl]phenoxy]acetate
CID 11319343
methyl 2-(4-carbamothioyl-2-fluorophenoxy)acetate
CID 107665927

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[2-(6-carbamothioyl-3-oxo-1H-isoindol-2-yl)acetyl]phenoxy]acetate?
The IUPAC name of methyl 2-[4-[2-(6-carbamothioyl-3-oxo-1H-isoindol-2-yl)acetyl]phenoxy]acetate (CID 87323388) is methyl 2-[4-[2-(6-carbamothioyl-3-oxo-1H-isoindol-2-yl)acetyl]phenoxy]acetate.
What is the SMILES notation for methyl 2-[4-[2-(6-carbamothioyl-3-oxo-1H-isoindol-2-yl)acetyl]phenoxy]acetate?
The canonical SMILES for methyl 2-[4-[2-(6-carbamothioyl-3-oxo-1H-isoindol-2-yl)acetyl]phenoxy]acetate is COC(=O)COc1ccc(C(=O)CN2Cc3cc(C(N)=S)ccc3C2=O)cc1.
What is the InChIKey of methyl 2-[4-[2-(6-carbamothioyl-3-oxo-1H-isoindol-2-yl)acetyl]phenoxy]acetate?
The InChIKey is PBIWNZZUPDTLHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O5S/c1-26-18(24)11-27-15-5-2-12(3-6-15)17(23)10-22-9-14-8-13(19(21)28)4-7-16(14)20(22)25/h2-8H,9-11H2,1H3,(H2,21,28).
What are the key properties of methyl 2-[4-[2-(6-carbamothioyl-3-oxo-1H-isoindol-2-yl)acetyl]phenoxy]acetate?
methyl 2-[4-[2-(6-carbamothioyl-3-oxo-1H-isoindol-2-yl)acetyl]phenoxy]acetate has a molecular weight of 398.44 g/mol, XLogP of 1.71, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[2-(6-carbamothioyl-3-oxo-1H-isoindol-2-yl)acetyl]phenoxy]acetate is sourced from PubChem (CID 87323388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).