2-[1-[3-(3,5-difluorophenyl)-6-fluoro-4-methylsulfanylquinolin-2-yl]ethyl]isoindole-1,3-dione

C26H17F3N2O2S — CID 59634739

IUPAC2-[1-[3-(3,5-difluorophenyl)-6-fluoro-4-methylsulfanylquinolin-2-yl]ethyl]isoindole-1,3-dione
SMILESCSc1c(-c2cc(F)cc(F)c2)c(C(C)N2C(=O)c3ccccc3C2=O)nc2ccc(F)cc12
InChIInChI=1S/C26H17F3N2O2S/c1-13(31-25(32)18-5-3-4-6-19(18)26(31)33)23-22(14-9-16(28)11-17(29)10-14)24(34-2)20-12-15(27)7-8-21(20)30-23/h3-13H,1-2H3
InChIKeyGVBOGEWZVRUAMY-UHFFFAOYSA-N
MW478.50 g/mol
LogP6.40
Rot. Bonds4

About 2-[1-[3-(3,5-difluorophenyl)-6-fluoro-4-methylsulfanylquinolin-2-yl]ethyl]isoindole-1,3-dione

2-[1-[3-(3,5-difluorophenyl)-6-fluoro-4-methylsulfanylquinolin-2-yl]ethyl]isoindole-1,3-dione (PubChem CID 59634739) has the molecular formula C26H17F3N2O2S and a molecular weight of 478.50 g/mol. Its IUPAC name is 2-[1-[3-(3,5-difluorophenyl)-6-fluoro-4-methylsulfanylquinolin-2-yl]ethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[1-[3-(3,5-difluorophenyl)-6-fluoro-4-methylsulfanylquinolin-2-yl]ethyl]isoindole-1,3-dione
PubChem CID59634739
Molecular FormulaC26H17F3N2O2S
Molecular Weight478.50 g/mol
Exact Mass478.10
IUPAC Name2-[1-[3-(3,5-difluorophenyl)-6-fluoro-4-methylsulfanylquinolin-2-yl]ethyl]isoindole-1,3-dione
SMILESCSc1c(-c2cc(F)cc(F)c2)c(C(C)N2C(=O)c3ccccc3C2=O)nc2ccc(F)cc12
InChIInChI=1S/C26H17F3N2O2S/c1-13(31-25(32)18-5-3-4-6-19(18)26(31)33)23-22(14-9-16(28)11-17(29)10-14)24(34-2)20-12-15(27)7-8-21(20)30-23/h3-13H,1-2H3
InChIKeyGVBOGEWZVRUAMY-UHFFFAOYSA-N
XLogP6.40
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.50
LogP ≤ 56.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[3-(3,5-difluorophenyl)-6-fluoro-4-methylsulfanylquinolin-2-yl]ethyl]isoindole-1,3-dione?
The IUPAC name of 2-[1-[3-(3,5-difluorophenyl)-6-fluoro-4-methylsulfanylquinolin-2-yl]ethyl]isoindole-1,3-dione (CID 59634739) is 2-[1-[3-(3,5-difluorophenyl)-6-fluoro-4-methylsulfanylquinolin-2-yl]ethyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[1-[3-(3,5-difluorophenyl)-6-fluoro-4-methylsulfanylquinolin-2-yl]ethyl]isoindole-1,3-dione?
The canonical SMILES for 2-[1-[3-(3,5-difluorophenyl)-6-fluoro-4-methylsulfanylquinolin-2-yl]ethyl]isoindole-1,3-dione is CSc1c(-c2cc(F)cc(F)c2)c(C(C)N2C(=O)c3ccccc3C2=O)nc2ccc(F)cc12.
What is the InChIKey of 2-[1-[3-(3,5-difluorophenyl)-6-fluoro-4-methylsulfanylquinolin-2-yl]ethyl]isoindole-1,3-dione?
The InChIKey is GVBOGEWZVRUAMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17F3N2O2S/c1-13(31-25(32)18-5-3-4-6-19(18)26(31)33)23-22(14-9-16(28)11-17(29)10-14)24(34-2)20-12-15(27)7-8-21(20)30-23/h3-13H,1-2H3.
What are the key properties of 2-[1-[3-(3,5-difluorophenyl)-6-fluoro-4-methylsulfanylquinolin-2-yl]ethyl]isoindole-1,3-dione?
2-[1-[3-(3,5-difluorophenyl)-6-fluoro-4-methylsulfanylquinolin-2-yl]ethyl]isoindole-1,3-dione has a molecular weight of 478.50 g/mol, XLogP of 6.40, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[3-(3,5-difluorophenyl)-6-fluoro-4-methylsulfanylquinolin-2-yl]ethyl]isoindole-1,3-dione is sourced from PubChem (CID 59634739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).