2-(2,6-dioxopiperidin-3-yl)-4-[(4-methylsulfanylphenyl)methoxy]isoindole-1,3-dione

C21H18N2O5S — CID 138710774

IUPAC2-(2,6-dioxopiperidin-3-yl)-4-[(4-methylsulfanylphenyl)methoxy]isoindole-1,3-dione
SMILESCSc1ccc(COc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)cc1
InChIInChI=1S/C21H18N2O5S/c1-29-13-7-5-12(6-8-13)11-28-16-4-2-3-14-18(16)21(27)23(20(14)26)15-9-10-17(24)22-19(15)25/h2-8,15H,9-11H2,1H3,(H,22,24,25)
InChIKeyXKEIGYWIHWHWBT-UHFFFAOYSA-N
MW410.45 g/mol
LogP2.39
Rot. Bonds5

About 2-(2,6-dioxopiperidin-3-yl)-4-[(4-methylsulfanylphenyl)methoxy]isoindole-1,3-dione

2-(2,6-dioxopiperidin-3-yl)-4-[(4-methylsulfanylphenyl)methoxy]isoindole-1,3-dione (PubChem CID 138710774) has the molecular formula C21H18N2O5S and a molecular weight of 410.45 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-4-[(4-methylsulfanylphenyl)methoxy]isoindole-1,3-dione.

Molecular Properties

Compound Name2-(2,6-dioxopiperidin-3-yl)-4-[(4-methylsulfanylphenyl)methoxy]isoindole-1,3-dione
PubChem CID138710774
Molecular FormulaC21H18N2O5S
Molecular Weight410.45 g/mol
Exact Mass410.09
IUPAC Name2-(2,6-dioxopiperidin-3-yl)-4-[(4-methylsulfanylphenyl)methoxy]isoindole-1,3-dione
SMILESCSc1ccc(COc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)cc1
InChIInChI=1S/C21H18N2O5S/c1-29-13-7-5-12(6-8-13)11-28-16-4-2-3-14-18(16)21(27)23(20(14)26)15-9-10-17(24)22-19(15)25/h2-8,15H,9-11H2,1H3,(H,22,24,25)
InChIKeyXKEIGYWIHWHWBT-UHFFFAOYSA-N
XLogP2.39
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.45
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[(3,4-dihydroxyphenyl)methoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 71066885
2-(2,6-dioxopiperidin-3-yl)-4-ethoxyisoindole-1,3-dione;ethane
CID 166167636
2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]isoindole-1,3-dione
CID 147119845
2-(2,6-dioxopiperidin-3-yl)-4-methoxyisoindole-1,3-dione
CID 158666282
2-[(3R)-2,6-dioxopiperidin-3-yl]-4-(quinolin-3-ylmethoxy)isoindole-1,3-dione
CID 124563278
2-[(3S)-2,6-dioxopiperidin-3-yl]-4-(quinolin-3-ylmethoxy)isoindole-1,3-dione
CID 124563279
2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl iodide
CID 164925007
2-(2,6-dioxopiperidin-3-yl)-4-(2-naphthalen-2-ylethoxy)isoindole-1,3-dione
CID 25015297
2-(2,6-dioxopiperidin-3-yl)-4-[[4-[(4-ethynylpyrazol-1-yl)methyl]phenyl]methoxy]isoindole-1,3-dione
CID 138557040
4-(8-aminooctoxy)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 121448705
4-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 155292143
2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[2-[2-[2-(2-propan-2-yloxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]isoindole-1,3-dione
CID 169257409

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-4-[(4-methylsulfanylphenyl)methoxy]isoindole-1,3-dione?
The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-4-[(4-methylsulfanylphenyl)methoxy]isoindole-1,3-dione (CID 138710774) is 2-(2,6-dioxopiperidin-3-yl)-4-[(4-methylsulfanylphenyl)methoxy]isoindole-1,3-dione.
What is the SMILES notation for 2-(2,6-dioxopiperidin-3-yl)-4-[(4-methylsulfanylphenyl)methoxy]isoindole-1,3-dione?
The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-4-[(4-methylsulfanylphenyl)methoxy]isoindole-1,3-dione is CSc1ccc(COc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)cc1.
What is the InChIKey of 2-(2,6-dioxopiperidin-3-yl)-4-[(4-methylsulfanylphenyl)methoxy]isoindole-1,3-dione?
The InChIKey is XKEIGYWIHWHWBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O5S/c1-29-13-7-5-12(6-8-13)11-28-16-4-2-3-14-18(16)21(27)23(20(14)26)15-9-10-17(24)22-19(15)25/h2-8,15H,9-11H2,1H3,(H,22,24,25).
What are the key properties of 2-(2,6-dioxopiperidin-3-yl)-4-[(4-methylsulfanylphenyl)methoxy]isoindole-1,3-dione?
2-(2,6-dioxopiperidin-3-yl)-4-[(4-methylsulfanylphenyl)methoxy]isoindole-1,3-dione has a molecular weight of 410.45 g/mol, XLogP of 2.39, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dioxopiperidin-3-yl)-4-[(4-methylsulfanylphenyl)methoxy]isoindole-1,3-dione is sourced from PubChem (CID 138710774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).