1-[2-(3-ethylsulfanylquinolin-2-yl)-3-methyl-5-[(E)-3,3,3-trifluoro-2-methylprop-1-enyl]imidazol-4-yl]ethanone;propane

C24H28F3N3OS — CID 145150589

IUPAC1-[2-(3-ethylsulfanylquinolin-2-yl)-3-methyl-5-[(E)-3,3,3-trifluoro-2-methylprop-1-enyl]imidazol-4-yl]ethanone;propane
SMILESCCC.CCSc1cc2ccccc2nc1-c1nc(/C=C(\C)C(F)(F)F)c(C(C)=O)n1C
InChIInChI=1S/C21H20F3N3OS.C3H8/c1-5-29-17-11-14-8-6-7-9-15(14)25-18(17)20-26-16(10-12(2)21(22,23)24)19(13(3)28)27(20)4;1-3-2/h6-11H,5H2,1-4H3;3H2,1-2H3/b12-10+;
InChIKeyPRMYILWJAMTJGD-VHPXAQPISA-N
MW463.57 g/mol
LogP7.33
Rot. Bonds5

About 1-[2-(3-ethylsulfanylquinolin-2-yl)-3-methyl-5-[(E)-3,3,3-trifluoro-2-methylprop-1-enyl]imidazol-4-yl]ethanone;propane

1-[2-(3-ethylsulfanylquinolin-2-yl)-3-methyl-5-[(E)-3,3,3-trifluoro-2-methylprop-1-enyl]imidazol-4-yl]ethanone;propane (PubChem CID 145150589) has the molecular formula C24H28F3N3OS and a molecular weight of 463.57 g/mol. Its IUPAC name is 1-[2-(3-ethylsulfanylquinolin-2-yl)-3-methyl-5-[(E)-3,3,3-trifluoro-2-methylprop-1-enyl]imidazol-4-yl]ethanone;propane.

Molecular Properties

Compound Name1-[2-(3-ethylsulfanylquinolin-2-yl)-3-methyl-5-[(E)-3,3,3-trifluoro-2-methylprop-1-enyl]imidazol-4-yl]ethanone;propane
PubChem CID145150589
Molecular FormulaC24H28F3N3OS
Molecular Weight463.57 g/mol
Exact Mass463.19
IUPAC Name1-[2-(3-ethylsulfanylquinolin-2-yl)-3-methyl-5-[(E)-3,3,3-trifluoro-2-methylprop-1-enyl]imidazol-4-yl]ethanone;propane
SMILESCCC.CCSc1cc2ccccc2nc1-c1nc(/C=C(\C)C(F)(F)F)c(C(C)=O)n1C
InChIInChI=1S/C21H20F3N3OS.C3H8/c1-5-29-17-11-14-8-6-7-9-15(14)25-18(17)20-26-16(10-12(2)21(22,23)24)19(13(3)28)27(20)4;1-3-2/h6-11H,5H2,1-4H3;3H2,1-2H3/b12-10+;
InChIKeyPRMYILWJAMTJGD-VHPXAQPISA-N
XLogP7.33
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.57
LogP ≤ 57.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-ethylsulfanylquinolin-2-yl)-3-methyl-5-[(E)-3,3,3-trifluoro-2-methylprop-1-enyl]imidazol-4-yl]ethanone;propane?
The IUPAC name of 1-[2-(3-ethylsulfanylquinolin-2-yl)-3-methyl-5-[(E)-3,3,3-trifluoro-2-methylprop-1-enyl]imidazol-4-yl]ethanone;propane (CID 145150589) is 1-[2-(3-ethylsulfanylquinolin-2-yl)-3-methyl-5-[(E)-3,3,3-trifluoro-2-methylprop-1-enyl]imidazol-4-yl]ethanone;propane.
What is the SMILES notation for 1-[2-(3-ethylsulfanylquinolin-2-yl)-3-methyl-5-[(E)-3,3,3-trifluoro-2-methylprop-1-enyl]imidazol-4-yl]ethanone;propane?
The canonical SMILES for 1-[2-(3-ethylsulfanylquinolin-2-yl)-3-methyl-5-[(E)-3,3,3-trifluoro-2-methylprop-1-enyl]imidazol-4-yl]ethanone;propane is CCC.CCSc1cc2ccccc2nc1-c1nc(/C=C(\C)C(F)(F)F)c(C(C)=O)n1C.
What is the InChIKey of 1-[2-(3-ethylsulfanylquinolin-2-yl)-3-methyl-5-[(E)-3,3,3-trifluoro-2-methylprop-1-enyl]imidazol-4-yl]ethanone;propane?
The InChIKey is PRMYILWJAMTJGD-VHPXAQPISA-N. The full InChI is InChI=1S/C21H20F3N3OS.C3H8/c1-5-29-17-11-14-8-6-7-9-15(14)25-18(17)20-26-16(10-12(2)21(22,23)24)19(13(3)28)27(20)4;1-3-2/h6-11H,5H2,1-4H3;3H2,1-2H3/b12-10+;.
What are the key properties of 1-[2-(3-ethylsulfanylquinolin-2-yl)-3-methyl-5-[(E)-3,3,3-trifluoro-2-methylprop-1-enyl]imidazol-4-yl]ethanone;propane?
1-[2-(3-ethylsulfanylquinolin-2-yl)-3-methyl-5-[(E)-3,3,3-trifluoro-2-methylprop-1-enyl]imidazol-4-yl]ethanone;propane has a molecular weight of 463.57 g/mol, XLogP of 7.33, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-ethylsulfanylquinolin-2-yl)-3-methyl-5-[(E)-3,3,3-trifluoro-2-methylprop-1-enyl]imidazol-4-yl]ethanone;propane is sourced from PubChem (CID 145150589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).