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

C21H20N2O3S — CID 155562885

IUPAC3-[7-[(2-methylphenyl)methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCc1ccccc1CSc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C21H20N2O3S/c1-13-5-2-3-6-14(13)12-27-18-8-4-7-15-16(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)
InChIKeyOBUQYKHQLIGUOR-UHFFFAOYSA-N
MW380.47 g/mol
LogP3.05
Rot. Bonds4

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

3-[7-[(2-methylphenyl)methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 155562885) has the molecular formula C21H20N2O3S and a molecular weight of 380.47 g/mol. Its IUPAC name is 3-[7-[(2-methylphenyl)methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[7-[(2-methylphenyl)methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID155562885
Molecular FormulaC21H20N2O3S
Molecular Weight380.47 g/mol
Exact Mass380.12
IUPAC Name3-[7-[(2-methylphenyl)methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCc1ccccc1CSc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C21H20N2O3S/c1-13-5-2-3-6-14(13)12-27-18-8-4-7-15-16(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)
InChIKeyOBUQYKHQLIGUOR-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-[3-oxo-7-(2-phenylethylsulfanyl)-1H-isoindol-2-yl]piperidine-2,6-dione
CID 162648894
3-[7-[(iodoamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 162724516
2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]acetamide
CID 154689467
3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]propanoic acid
CID 151909343
3-[7-[[[(2S)-2-(methylamino)propyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167742117
3-[3-oxo-7-(8-sulfanyloctylsulfanyl)-1H-isoindol-2-yl]piperidine-2,6-dione
CID 154689612
3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]propanamide
CID 175732958
8-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]octyl-trimethylazanium chloride
CID 162427147
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-[[4-[(dicyclohexylamino)methyl]phenyl]methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 154689429
3-[7-[[3-(2-cyclohexylethyl)phenyl]methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 164983732
3-[7-[[4-[2-[(4,4-dimethylcyclohexyl)amino]ethyl]phenyl]methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 154689652

Frequently Asked Questions

What is the IUPAC name of 3-[7-[(2-methylphenyl)methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[7-[(2-methylphenyl)methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 155562885) is 3-[7-[(2-methylphenyl)methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[7-[(2-methylphenyl)methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[7-[(2-methylphenyl)methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is Cc1ccccc1CSc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O.
What is the InChIKey of 3-[7-[(2-methylphenyl)methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is OBUQYKHQLIGUOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O3S/c1-13-5-2-3-6-14(13)12-27-18-8-4-7-15-16(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-[(2-methylphenyl)methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[7-[(2-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-[(2-methylphenyl)methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 155562885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).