3-acetyl-2-methylsulfanyl-8-(trifluoromethyl)-1H-quinolin-4-one;N-ethyl-N-ethylsulfanylethanamine

C19H25F3N2O2S2 — CID 162621647

IUPAC3-acetyl-2-methylsulfanyl-8-(trifluoromethyl)-1H-quinolin-4-one;N-ethyl-N-ethylsulfanylethanamine
SMILESCCSN(CC)CC.CSc1[nH]c2c(C(F)(F)F)cccc2c(=O)c1C(C)=O
InChIInChI=1S/C13H10F3NO2S.C6H15NS/c1-6(18)9-11(19)7-4-3-5-8(13(14,15)16)10(7)17-12(9)20-2;1-4-7(5-2)8-6-3/h3-5H,1-2H3,(H,17,19);4-6H2,1-3H3
InChIKeyVOPHNACFPVQCRO-UHFFFAOYSA-N
MW434.55 g/mol
LogP5.47
Rot. Bonds6

About 3-acetyl-2-methylsulfanyl-8-(trifluoromethyl)-1H-quinolin-4-one;N-ethyl-N-ethylsulfanylethanamine

3-acetyl-2-methylsulfanyl-8-(trifluoromethyl)-1H-quinolin-4-one;N-ethyl-N-ethylsulfanylethanamine (PubChem CID 162621647) has the molecular formula C19H25F3N2O2S2 and a molecular weight of 434.55 g/mol. Its IUPAC name is 3-acetyl-2-methylsulfanyl-8-(trifluoromethyl)-1H-quinolin-4-one;N-ethyl-N-ethylsulfanylethanamine.

Molecular Properties

Compound Name3-acetyl-2-methylsulfanyl-8-(trifluoromethyl)-1H-quinolin-4-one;N-ethyl-N-ethylsulfanylethanamine
PubChem CID162621647
Molecular FormulaC19H25F3N2O2S2
Molecular Weight434.55 g/mol
Exact Mass434.13
IUPAC Name3-acetyl-2-methylsulfanyl-8-(trifluoromethyl)-1H-quinolin-4-one;N-ethyl-N-ethylsulfanylethanamine
SMILESCCSN(CC)CC.CSc1[nH]c2c(C(F)(F)F)cccc2c(=O)c1C(C)=O
InChIInChI=1S/C13H10F3NO2S.C6H15NS/c1-6(18)9-11(19)7-4-3-5-8(13(14,15)16)10(7)17-12(9)20-2;1-4-7(5-2)8-6-3/h3-5H,1-2H3,(H,17,19);4-6H2,1-3H3
InChIKeyVOPHNACFPVQCRO-UHFFFAOYSA-N
XLogP5.47
TPSA53.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.55
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-acetyl-2-methylsulfanyl-5,8-bis(trifluoromethyl)-1H-quinolin-4-one
CID 145951648
3-acetyl-2-methylsulfanyl-7-(trifluoromethyl)-1H-quinolin-4-one
CID 142640061
3-acetyl-2-ethylsulfanyl-6-(trifluoromethyl)-1H-quinolin-4-one
CID 145950292
3-acetyl-2-methylsulfinyl-6-(trifluoromethyl)-1H-quinolin-4-one
CID 145953700
3-acetyl-2-methylsulfanyl-6-(trifluoromethyl)-1H-quinolin-4-one
CID 145957328
3-Acetyl-2-(methylthio)-4(1H)-quinolinone
CID 12021407
N-(4,5-dihydro-2-thiazolyl)-4-hydroxy-8-trifluoromethyl-quinoline-3-carboxamide
CID 14140543
8-methyl-N-octyl-4-oxo-1H-quinoline-3-carboxamide
CID 10734056
N-cyclohexyl-4-oxo-8-(trifluoromethyl)-1H-quinoline-3-carboxamide
CID 14140535
3-acetyl-8-methyl-2-methylsulfanyl-1H-quinolin-4-one
CID 145950912
3-acetyl-6-methyl-2-methylsulfanyl-1H-quinolin-4-one
CID 145971703
3-Diallylaminomethyl-2,8-dimethyl-quinolin-4-ol
CID 535176

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-2-methylsulfanyl-8-(trifluoromethyl)-1H-quinolin-4-one;N-ethyl-N-ethylsulfanylethanamine?
The IUPAC name of 3-acetyl-2-methylsulfanyl-8-(trifluoromethyl)-1H-quinolin-4-one;N-ethyl-N-ethylsulfanylethanamine (CID 162621647) is 3-acetyl-2-methylsulfanyl-8-(trifluoromethyl)-1H-quinolin-4-one;N-ethyl-N-ethylsulfanylethanamine.
What is the SMILES notation for 3-acetyl-2-methylsulfanyl-8-(trifluoromethyl)-1H-quinolin-4-one;N-ethyl-N-ethylsulfanylethanamine?
The canonical SMILES for 3-acetyl-2-methylsulfanyl-8-(trifluoromethyl)-1H-quinolin-4-one;N-ethyl-N-ethylsulfanylethanamine is CCSN(CC)CC.CSc1[nH]c2c(C(F)(F)F)cccc2c(=O)c1C(C)=O.
What is the InChIKey of 3-acetyl-2-methylsulfanyl-8-(trifluoromethyl)-1H-quinolin-4-one;N-ethyl-N-ethylsulfanylethanamine?
The InChIKey is VOPHNACFPVQCRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F3NO2S.C6H15NS/c1-6(18)9-11(19)7-4-3-5-8(13(14,15)16)10(7)17-12(9)20-2;1-4-7(5-2)8-6-3/h3-5H,1-2H3,(H,17,19);4-6H2,1-3H3.
What are the key properties of 3-acetyl-2-methylsulfanyl-8-(trifluoromethyl)-1H-quinolin-4-one;N-ethyl-N-ethylsulfanylethanamine?
3-acetyl-2-methylsulfanyl-8-(trifluoromethyl)-1H-quinolin-4-one;N-ethyl-N-ethylsulfanylethanamine has a molecular weight of 434.55 g/mol, XLogP of 5.47, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-2-methylsulfanyl-8-(trifluoromethyl)-1H-quinolin-4-one;N-ethyl-N-ethylsulfanylethanamine is sourced from PubChem (CID 162621647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).