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

C20H17FN2O3S — CID 155558295

IUPAC3-[7-[(2-fluorophenyl)methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3c(SCc4ccccc4F)cccc3C2=O)C(=O)N1
InChIInChI=1S/C20H17FN2O3S/c21-15-6-2-1-4-12(15)11-27-17-7-3-5-13-14(17)10-23(20(13)26)16-8-9-18(24)22-19(16)25/h1-7,16H,8-11H2,(H,22,24,25)
InChIKeyQCORSKOYGDWRBU-UHFFFAOYSA-N
MW384.43 g/mol
LogP2.88
Rot. Bonds4

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

3-[7-[(2-fluorophenyl)methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 155558295) has the molecular formula C20H17FN2O3S and a molecular weight of 384.43 g/mol. Its IUPAC name is 3-[7-[(2-fluorophenyl)methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[7-[(2-fluorophenyl)methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID155558295
Molecular FormulaC20H17FN2O3S
Molecular Weight384.43 g/mol
Exact Mass384.09
IUPAC Name3-[7-[(2-fluorophenyl)methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3c(SCc4ccccc4F)cccc3C2=O)C(=O)N1
InChIInChI=1S/C20H17FN2O3S/c21-15-6-2-1-4-12(15)11-27-17-7-3-5-13-14(17)10-23(20(13)26)16-8-9-18(24)22-19(16)25/h1-7,16H,8-11H2,(H,22,24,25)
InChIKeyQCORSKOYGDWRBU-UHFFFAOYSA-N
XLogP2.88
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.43
LogP ≤ 52.88
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-methylphenyl)methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 155552524
3-[7-[(4-fluorophenyl)methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 155557156
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-[(2-fluorophenyl)methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[7-[(2-fluorophenyl)methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 155558295) is 3-[7-[(2-fluorophenyl)methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[7-[(2-fluorophenyl)methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[7-[(2-fluorophenyl)methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3c(SCc4ccccc4F)cccc3C2=O)C(=O)N1.
What is the InChIKey of 3-[7-[(2-fluorophenyl)methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is QCORSKOYGDWRBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN2O3S/c21-15-6-2-1-4-12(15)11-27-17-7-3-5-13-14(17)10-23(20(13)26)16-8-9-18(24)22-19(16)25/h1-7,16H,8-11H2,(H,22,24,25).
What are the key properties of 3-[7-[(2-fluorophenyl)methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[7-[(2-fluorophenyl)methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 384.43 g/mol, XLogP of 2.88, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-[(2-fluorophenyl)methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 155558295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).