2-[1-(6-fluoro-3-phenyl-4-sulfanylidene-1H-quinolin-2-yl)ethyl]isoindole-1,3-dione

C25H17FN2O2S — CID 70828075

IUPAC2-[1-(6-fluoro-3-phenyl-4-sulfanylidene-1H-quinolin-2-yl)ethyl]isoindole-1,3-dione
SMILESCC(c1[nH]c2ccc(F)cc2c(=S)c1-c1ccccc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C25H17FN2O2S/c1-14(28-24(29)17-9-5-6-10-18(17)25(28)30)22-21(15-7-3-2-4-8-15)23(31)19-13-16(26)11-12-20(19)27-22/h2-14H,1H3,(H,27,31)
InChIKeyJHLGAMMJMMXJPB-UHFFFAOYSA-N
MW428.49 g/mol
LogP6.06
Rot. Bonds3

About 2-[1-(6-fluoro-3-phenyl-4-sulfanylidene-1H-quinolin-2-yl)ethyl]isoindole-1,3-dione

2-[1-(6-fluoro-3-phenyl-4-sulfanylidene-1H-quinolin-2-yl)ethyl]isoindole-1,3-dione (PubChem CID 70828075) has the molecular formula C25H17FN2O2S and a molecular weight of 428.49 g/mol. Its IUPAC name is 2-[1-(6-fluoro-3-phenyl-4-sulfanylidene-1H-quinolin-2-yl)ethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[1-(6-fluoro-3-phenyl-4-sulfanylidene-1H-quinolin-2-yl)ethyl]isoindole-1,3-dione
PubChem CID70828075
Molecular FormulaC25H17FN2O2S
Molecular Weight428.49 g/mol
Exact Mass428.10
IUPAC Name2-[1-(6-fluoro-3-phenyl-4-sulfanylidene-1H-quinolin-2-yl)ethyl]isoindole-1,3-dione
SMILESCC(c1[nH]c2ccc(F)cc2c(=S)c1-c1ccccc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C25H17FN2O2S/c1-14(28-24(29)17-9-5-6-10-18(17)25(28)30)22-21(15-7-3-2-4-8-15)23(31)19-13-16(26)11-12-20(19)27-22/h2-14H,1H3,(H,27,31)
InChIKeyJHLGAMMJMMXJPB-UHFFFAOYSA-N
XLogP6.06
TPSA53.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.49
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(6-fluoro-3-phenyl-4-sulfanylidene-1H-quinolin-2-yl)ethyl]isoindole-1,3-dione?
The IUPAC name of 2-[1-(6-fluoro-3-phenyl-4-sulfanylidene-1H-quinolin-2-yl)ethyl]isoindole-1,3-dione (CID 70828075) is 2-[1-(6-fluoro-3-phenyl-4-sulfanylidene-1H-quinolin-2-yl)ethyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[1-(6-fluoro-3-phenyl-4-sulfanylidene-1H-quinolin-2-yl)ethyl]isoindole-1,3-dione?
The canonical SMILES for 2-[1-(6-fluoro-3-phenyl-4-sulfanylidene-1H-quinolin-2-yl)ethyl]isoindole-1,3-dione is CC(c1[nH]c2ccc(F)cc2c(=S)c1-c1ccccc1)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[1-(6-fluoro-3-phenyl-4-sulfanylidene-1H-quinolin-2-yl)ethyl]isoindole-1,3-dione?
The InChIKey is JHLGAMMJMMXJPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17FN2O2S/c1-14(28-24(29)17-9-5-6-10-18(17)25(28)30)22-21(15-7-3-2-4-8-15)23(31)19-13-16(26)11-12-20(19)27-22/h2-14H,1H3,(H,27,31).
What are the key properties of 2-[1-(6-fluoro-3-phenyl-4-sulfanylidene-1H-quinolin-2-yl)ethyl]isoindole-1,3-dione?
2-[1-(6-fluoro-3-phenyl-4-sulfanylidene-1H-quinolin-2-yl)ethyl]isoindole-1,3-dione has a molecular weight of 428.49 g/mol, XLogP of 6.06, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(6-fluoro-3-phenyl-4-sulfanylidene-1H-quinolin-2-yl)ethyl]isoindole-1,3-dione is sourced from PubChem (CID 70828075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).