3-[7-[(4-methylphenyl)methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C21H20N2O3S — CID 155552524

IUPAC3-[7-[(4-methylphenyl)methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCc1ccc(CSc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)cc1
InChIInChI=1S/C21H20N2O3S/c1-13-5-7-14(8-6-13)12-27-18-4-2-3-15-16(18)11-23(21(15)26)17-9-10-19(24)22-20(17)25/h2-8,17H,9-12H2,1H3,(H,22,24,25)
InChIKeyMJQXBXMOKJTIBS-UHFFFAOYSA-N
MW380.47 g/mol
LogP3.05
Rot. Bonds4

About 3-[7-[(4-methylphenyl)methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[7-[(4-methylphenyl)methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 155552524) has the molecular formula C21H20N2O3S and a molecular weight of 380.47 g/mol. Its IUPAC name is 3-[7-[(4-methylphenyl)methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[7-[(4-methylphenyl)methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID155552524
Molecular FormulaC21H20N2O3S
Molecular Weight380.47 g/mol
Exact Mass380.12
IUPAC Name3-[7-[(4-methylphenyl)methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCc1ccc(CSc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)cc1
InChIInChI=1S/C21H20N2O3S/c1-13-5-7-14(8-6-13)12-27-18-4-2-3-15-16(18)11-23(21(15)26)17-9-10-19(24)22-20(17)25/h2-8,17H,9-12H2,1H3,(H,22,24,25)
InChIKeyMJQXBXMOKJTIBS-UHFFFAOYSA-N
XLogP3.05
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[7-[(3-fluorophenyl)methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 155520869
3-[7-[(3-methylphenyl)methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 155533005
3-[7-[(4-fluorophenyl)methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 155557156
3-[7-[(2-fluorophenyl)methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 155558295
3-[3-oxo-7-[[4-(piperidine-1-carbonyl)phenyl]methylsulfanyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 155558876
N-(2,3-dimethylcyclohexyl)-3-oxo-2-(thien-2-ylmethyl)isoindoline-1-carboxamide
CID 3558177
(+/-)-7-methylthio-1,3,4,10b-tetrahydropyrazino[2,1-a]isoindol-6(2H)-one
CID 11437171
3-(4-(Benzylthio)-1-oxoisoindolin-2-yl)piperidine-2,6-dione
CID 146184718
3-[7-[(4-chlorophenyl)methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 154689441
3-(3-oxo-7-pentylsulfanyl-1H-isoindol-2-yl)piperidine-2,6-dione
CID 154689557
3-(7-methylsulfanyl-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 154689744
3-(3-oxo-7-propylsulfanyl-1H-isoindol-2-yl)piperidine-2,6-dione
CID 154689753

Frequently Asked Questions

What is the IUPAC name of 3-[7-[(4-methylphenyl)methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[7-[(4-methylphenyl)methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 155552524) is 3-[7-[(4-methylphenyl)methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[7-[(4-methylphenyl)methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[7-[(4-methylphenyl)methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is Cc1ccc(CSc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)cc1.
What is the InChIKey of 3-[7-[(4-methylphenyl)methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is MJQXBXMOKJTIBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O3S/c1-13-5-7-14(8-6-13)12-27-18-4-2-3-15-16(18)11-23(21(15)26)17-9-10-19(24)22-20(17)25/h2-8,17H,9-12H2,1H3,(H,22,24,25).
What are the key properties of 3-[7-[(4-methylphenyl)methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[7-[(4-methylphenyl)methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 380.47 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-[(4-methylphenyl)methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 155552524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).