3-(7-benzylsulfanyl-3-oxo-1H-isoindol-2-yl)-1-methylpiperidine-2,6-dione

C21H20N2O3S — CID 164762943

IUPAC3-(7-benzylsulfanyl-3-oxo-1H-isoindol-2-yl)-1-methylpiperidine-2,6-dione
SMILESCN1C(=O)CCC(N2Cc3c(SCc4ccccc4)cccc3C2=O)C1=O
InChIInChI=1S/C21H20N2O3S/c1-22-19(24)11-10-17(21(22)26)23-12-16-15(20(23)25)8-5-9-18(16)27-13-14-6-3-2-4-7-14/h2-9,17H,10-13H2,1H3
InChIKeyWEQLOLGHQAELOM-UHFFFAOYSA-N
MW380.47 g/mol
LogP3.08
Rot. Bonds4

About 3-(7-benzylsulfanyl-3-oxo-1H-isoindol-2-yl)-1-methylpiperidine-2,6-dione

3-(7-benzylsulfanyl-3-oxo-1H-isoindol-2-yl)-1-methylpiperidine-2,6-dione (PubChem CID 164762943) has the molecular formula C21H20N2O3S and a molecular weight of 380.47 g/mol. Its IUPAC name is 3-(7-benzylsulfanyl-3-oxo-1H-isoindol-2-yl)-1-methylpiperidine-2,6-dione.

Molecular Properties

Compound Name3-(7-benzylsulfanyl-3-oxo-1H-isoindol-2-yl)-1-methylpiperidine-2,6-dione
PubChem CID164762943
Molecular FormulaC21H20N2O3S
Molecular Weight380.47 g/mol
Exact Mass380.12
IUPAC Name3-(7-benzylsulfanyl-3-oxo-1H-isoindol-2-yl)-1-methylpiperidine-2,6-dione
SMILESCN1C(=O)CCC(N2Cc3c(SCc4ccccc4)cccc3C2=O)C1=O
InChIInChI=1S/C21H20N2O3S/c1-22-19(24)11-10-17(21(22)26)23-12-16-15(20(23)25)8-5-9-18(16)27-13-14-6-3-2-4-7-14/h2-9,17H,10-13H2,1H3
InChIKeyWEQLOLGHQAELOM-UHFFFAOYSA-N
XLogP3.08
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(7-benzylsulfanyl-3-oxo-1H-isoindol-2-yl)-1-methylpiperidine-2,6-dione with MolForge

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Related Compounds

3-[7-(but-1-en-2-ylamino)-3-oxo-1H-isoindol-2-yl]-1-methylpiperidine-2,6-dione
CID 130441968
3-[7-[(2-methylphenyl)methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 155562885
3-[3-oxo-7-(2-phenylethylsulfanyl)-1H-isoindol-2-yl]piperidine-2,6-dione
CID 162648894
3-[7-[[4-[2-[(4,4-dimethylcyclohexyl)amino]ethyl]phenyl]methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 154689652
3-[7-[[4-[(dicyclohexylamino)methyl]phenyl]methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 154689429
3-[7-[[4-[(1-bicyclo[1.1.1]pentanylamino)methyl]phenyl]methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 154689783
3-[7-[[3-(2-cyclohexylethyl)phenyl]methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 164983732
3-[7-[[4-(3-cyclobutylpropyl)phenyl]methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 164988647
1-methyl-3-[6-(2-methylpropyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 170278341
3-[7-(chloroamino)-3-oxo-1H-isoindol-2-yl]-1-propylpiperidine-2,6-dione
CID 130441969
3-[7-[[4-[[1-(1-adamantyl)ethylamino]methyl]phenyl]methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 154689500
3-[7-(chloroamino)-3-oxo-1H-isoindol-2-yl]-1-propan-2-ylpiperidine-2,6-dione
CID 130441995

Frequently Asked Questions

What is the IUPAC name of 3-(7-benzylsulfanyl-3-oxo-1H-isoindol-2-yl)-1-methylpiperidine-2,6-dione?
The IUPAC name of 3-(7-benzylsulfanyl-3-oxo-1H-isoindol-2-yl)-1-methylpiperidine-2,6-dione (CID 164762943) is 3-(7-benzylsulfanyl-3-oxo-1H-isoindol-2-yl)-1-methylpiperidine-2,6-dione.
What is the SMILES notation for 3-(7-benzylsulfanyl-3-oxo-1H-isoindol-2-yl)-1-methylpiperidine-2,6-dione?
The canonical SMILES for 3-(7-benzylsulfanyl-3-oxo-1H-isoindol-2-yl)-1-methylpiperidine-2,6-dione is CN1C(=O)CCC(N2Cc3c(SCc4ccccc4)cccc3C2=O)C1=O.
What is the InChIKey of 3-(7-benzylsulfanyl-3-oxo-1H-isoindol-2-yl)-1-methylpiperidine-2,6-dione?
The InChIKey is WEQLOLGHQAELOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O3S/c1-22-19(24)11-10-17(21(22)26)23-12-16-15(20(23)25)8-5-9-18(16)27-13-14-6-3-2-4-7-14/h2-9,17H,10-13H2,1H3.
What are the key properties of 3-(7-benzylsulfanyl-3-oxo-1H-isoindol-2-yl)-1-methylpiperidine-2,6-dione?
3-(7-benzylsulfanyl-3-oxo-1H-isoindol-2-yl)-1-methylpiperidine-2,6-dione has a molecular weight of 380.47 g/mol, XLogP of 3.08, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-benzylsulfanyl-3-oxo-1H-isoindol-2-yl)-1-methylpiperidine-2,6-dione is sourced from PubChem (CID 164762943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).