3-acetyl-5,8-difluoro-2-[[4-(pentafluoro-λ6-sulfanyl)phenyl]methylsulfanyl]-1H-quinolin-4-one

C18H12F7NO2S2 — CID 138715922

IUPAC3-acetyl-5,8-difluoro-2-[[4-(pentafluoro-λ6-sulfanyl)phenyl]methylsulfanyl]-1H-quinolin-4-one
SMILESCC(=O)c1c(SCc2ccc(S(F)(F)(F)(F)F)cc2)[nH]c2c(F)ccc(F)c2c1=O
InChIInChI=1S/C18H12F7NO2S2/c1-9(27)14-17(28)15-12(19)6-7-13(20)16(15)26-18(14)29-8-10-2-4-11(5-3-10)30(21,22,23,24)25/h2-7H,8H2,1H3,(H,26,28)
InChIKeyFAGWYJSYJRYBGX-UHFFFAOYSA-N
MW471.42 g/mol
LogP6.96
Rot. Bonds5

About 3-acetyl-5,8-difluoro-2-[[4-(pentafluoro-λ6-sulfanyl)phenyl]methylsulfanyl]-1H-quinolin-4-one

3-acetyl-5,8-difluoro-2-[[4-(pentafluoro-λ6-sulfanyl)phenyl]methylsulfanyl]-1H-quinolin-4-one (PubChem CID 138715922) has the molecular formula C18H12F7NO2S2 and a molecular weight of 471.42 g/mol. Its IUPAC name is 3-acetyl-5,8-difluoro-2-[[4-(pentafluoro-λ6-sulfanyl)phenyl]methylsulfanyl]-1H-quinolin-4-one.

Molecular Properties

Compound Name3-acetyl-5,8-difluoro-2-[[4-(pentafluoro-λ6-sulfanyl)phenyl]methylsulfanyl]-1H-quinolin-4-one
PubChem CID138715922
Molecular FormulaC18H12F7NO2S2
Molecular Weight471.42 g/mol
Exact Mass471.02
IUPAC Name3-acetyl-5,8-difluoro-2-[[4-(pentafluoro-λ6-sulfanyl)phenyl]methylsulfanyl]-1H-quinolin-4-one
SMILESCC(=O)c1c(SCc2ccc(S(F)(F)(F)(F)F)cc2)[nH]c2c(F)ccc(F)c2c1=O
InChIInChI=1S/C18H12F7NO2S2/c1-9(27)14-17(28)15-12(19)6-7-13(20)16(15)26-18(14)29-8-10-2-4-11(5-3-10)30(21,22,23,24)25/h2-7H,8H2,1H3,(H,26,28)
InChIKeyFAGWYJSYJRYBGX-UHFFFAOYSA-N
XLogP6.96
TPSA49.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.42
LogP ≤ 56.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-acetyl-5,8-difluoro-2-[[4-(pentafluoro-λ6-sulfanyl)phenyl]methylsulfanyl]-1H-quinolin-4-one?
The IUPAC name of 3-acetyl-5,8-difluoro-2-[[4-(pentafluoro-λ6-sulfanyl)phenyl]methylsulfanyl]-1H-quinolin-4-one (CID 138715922) is 3-acetyl-5,8-difluoro-2-[[4-(pentafluoro-λ6-sulfanyl)phenyl]methylsulfanyl]-1H-quinolin-4-one.
What is the SMILES notation for 3-acetyl-5,8-difluoro-2-[[4-(pentafluoro-λ6-sulfanyl)phenyl]methylsulfanyl]-1H-quinolin-4-one?
The canonical SMILES for 3-acetyl-5,8-difluoro-2-[[4-(pentafluoro-λ6-sulfanyl)phenyl]methylsulfanyl]-1H-quinolin-4-one is CC(=O)c1c(SCc2ccc(S(F)(F)(F)(F)F)cc2)[nH]c2c(F)ccc(F)c2c1=O.
What is the InChIKey of 3-acetyl-5,8-difluoro-2-[[4-(pentafluoro-λ6-sulfanyl)phenyl]methylsulfanyl]-1H-quinolin-4-one?
The InChIKey is FAGWYJSYJRYBGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F7NO2S2/c1-9(27)14-17(28)15-12(19)6-7-13(20)16(15)26-18(14)29-8-10-2-4-11(5-3-10)30(21,22,23,24)25/h2-7H,8H2,1H3,(H,26,28).
What are the key properties of 3-acetyl-5,8-difluoro-2-[[4-(pentafluoro-λ6-sulfanyl)phenyl]methylsulfanyl]-1H-quinolin-4-one?
3-acetyl-5,8-difluoro-2-[[4-(pentafluoro-λ6-sulfanyl)phenyl]methylsulfanyl]-1H-quinolin-4-one has a molecular weight of 471.42 g/mol, XLogP of 6.96, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-5,8-difluoro-2-[[4-(pentafluoro-λ6-sulfanyl)phenyl]methylsulfanyl]-1H-quinolin-4-one is sourced from PubChem (CID 138715922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).