3-acetyl-2-methylsulfanyl-7-(trifluoromethyl)-1H-quinolin-4-one

C13H10F3NO2S — CID 142640061

IUPAC3-acetyl-2-methylsulfanyl-7-(trifluoromethyl)-1H-quinolin-4-one
SMILESCSc1[nH]c2cc(C(F)(F)F)ccc2c(=O)c1C(C)=O
InChIInChI=1S/C13H10F3NO2S/c1-6(18)10-11(19)8-4-3-7(13(14,15)16)5-9(8)17-12(10)20-2/h3-5H,1-2H3,(H,17,19)
InChIKeyFIQJHONXRUYGRA-UHFFFAOYSA-N
MW301.29 g/mol
LogP3.47
Rot. Bonds2

About 3-acetyl-2-methylsulfanyl-7-(trifluoromethyl)-1H-quinolin-4-one

3-acetyl-2-methylsulfanyl-7-(trifluoromethyl)-1H-quinolin-4-one (PubChem CID 142640061) has the molecular formula C13H10F3NO2S and a molecular weight of 301.29 g/mol. Its IUPAC name is 3-acetyl-2-methylsulfanyl-7-(trifluoromethyl)-1H-quinolin-4-one.

Molecular Properties

Compound Name3-acetyl-2-methylsulfanyl-7-(trifluoromethyl)-1H-quinolin-4-one
PubChem CID142640061
Molecular FormulaC13H10F3NO2S
Molecular Weight301.29 g/mol
Exact Mass301.04
IUPAC Name3-acetyl-2-methylsulfanyl-7-(trifluoromethyl)-1H-quinolin-4-one
SMILESCSc1[nH]c2cc(C(F)(F)F)ccc2c(=O)c1C(C)=O
InChIInChI=1S/C13H10F3NO2S/c1-6(18)10-11(19)8-4-3-7(13(14,15)16)5-9(8)17-12(10)20-2/h3-5H,1-2H3,(H,17,19)
InChIKeyFIQJHONXRUYGRA-UHFFFAOYSA-N
XLogP3.47
TPSA49.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.29
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-acetyl-2-methylsulfanyl-7-(trifluoromethyl)-1H-quinolin-4-one?
The IUPAC name of 3-acetyl-2-methylsulfanyl-7-(trifluoromethyl)-1H-quinolin-4-one (CID 142640061) is 3-acetyl-2-methylsulfanyl-7-(trifluoromethyl)-1H-quinolin-4-one.
What is the SMILES notation for 3-acetyl-2-methylsulfanyl-7-(trifluoromethyl)-1H-quinolin-4-one?
The canonical SMILES for 3-acetyl-2-methylsulfanyl-7-(trifluoromethyl)-1H-quinolin-4-one is CSc1[nH]c2cc(C(F)(F)F)ccc2c(=O)c1C(C)=O.
What is the InChIKey of 3-acetyl-2-methylsulfanyl-7-(trifluoromethyl)-1H-quinolin-4-one?
The InChIKey is FIQJHONXRUYGRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F3NO2S/c1-6(18)10-11(19)8-4-3-7(13(14,15)16)5-9(8)17-12(10)20-2/h3-5H,1-2H3,(H,17,19).
What are the key properties of 3-acetyl-2-methylsulfanyl-7-(trifluoromethyl)-1H-quinolin-4-one?
3-acetyl-2-methylsulfanyl-7-(trifluoromethyl)-1H-quinolin-4-one has a molecular weight of 301.29 g/mol, XLogP of 3.47, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-2-methylsulfanyl-7-(trifluoromethyl)-1H-quinolin-4-one is sourced from PubChem (CID 142640061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).