3-[7-[(4-fluoro-1-benzothiophen-2-yl)methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C22H17FN2O4S — CID 25015658

IUPAC3-[7-[(4-fluoro-1-benzothiophen-2-yl)methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3c(OCc4cc5c(F)cccc5s4)cccc3C2=O)C(=O)N1
InChIInChI=1S/C22H17FN2O4S/c23-16-4-2-6-19-14(16)9-12(30-19)11-29-18-5-1-3-13-15(18)10-25(22(13)28)17-7-8-20(26)24-21(17)27/h1-6,9,17H,7-8,10-11H2,(H,24,26,27)
InChIKeyFGUYFTXAFCAERT-UHFFFAOYSA-N
MW424.45 g/mol
LogP3.38
Rot. Bonds4

About 3-[7-[(4-fluoro-1-benzothiophen-2-yl)methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[7-[(4-fluoro-1-benzothiophen-2-yl)methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 25015658) has the molecular formula C22H17FN2O4S and a molecular weight of 424.45 g/mol. Its IUPAC name is 3-[7-[(4-fluoro-1-benzothiophen-2-yl)methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[7-[(4-fluoro-1-benzothiophen-2-yl)methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID25015658
Molecular FormulaC22H17FN2O4S
Molecular Weight424.45 g/mol
Exact Mass424.09
IUPAC Name3-[7-[(4-fluoro-1-benzothiophen-2-yl)methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3c(OCc4cc5c(F)cccc5s4)cccc3C2=O)C(=O)N1
InChIInChI=1S/C22H17FN2O4S/c23-16-4-2-6-19-14(16)9-12(30-19)11-29-18-5-1-3-13-15(18)10-25(22(13)28)17-7-8-20(26)24-21(17)27/h1-6,9,17H,7-8,10-11H2,(H,24,26,27)
InChIKeyFGUYFTXAFCAERT-UHFFFAOYSA-N
XLogP3.38
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.45
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[7-[(4-fluoro-1-benzothiophen-2-yl)methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[7-[(4-fluoro-1-benzothiophen-2-yl)methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 25015658) is 3-[7-[(4-fluoro-1-benzothiophen-2-yl)methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[7-[(4-fluoro-1-benzothiophen-2-yl)methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[7-[(4-fluoro-1-benzothiophen-2-yl)methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3c(OCc4cc5c(F)cccc5s4)cccc3C2=O)C(=O)N1.
What is the InChIKey of 3-[7-[(4-fluoro-1-benzothiophen-2-yl)methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is FGUYFTXAFCAERT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17FN2O4S/c23-16-4-2-6-19-14(16)9-12(30-19)11-29-18-5-1-3-13-15(18)10-25(22(13)28)17-7-8-20(26)24-21(17)27/h1-6,9,17H,7-8,10-11H2,(H,24,26,27).
What are the key properties of 3-[7-[(4-fluoro-1-benzothiophen-2-yl)methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[7-[(4-fluoro-1-benzothiophen-2-yl)methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 424.45 g/mol, XLogP of 3.38, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-[(4-fluoro-1-benzothiophen-2-yl)methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 25015658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).