[1-(4-ethylphenyl)-1-oxopropan-2-yl] 2-(difluoromethylsulfanyl)pyridine-3-carboxylate

C18H17F2NO3S — CID 55377651

IUPAC[1-(4-ethylphenyl)-1-oxopropan-2-yl] 2-(difluoromethylsulfanyl)pyridine-3-carboxylate
SMILESCCc1ccc(C(=O)C(C)OC(=O)c2cccnc2SC(F)F)cc1
InChIInChI=1S/C18H17F2NO3S/c1-3-12-6-8-13(9-7-12)15(22)11(2)24-17(23)14-5-4-10-21-16(14)25-18(19)20/h4-11,18H,3H2,1-2H3
InChIKeyGKKOKKVNVZLRPU-UHFFFAOYSA-N
MW365.40 g/mol
LogP4.39
Rot. Bonds7

About [1-(4-ethylphenyl)-1-oxopropan-2-yl] 2-(difluoromethylsulfanyl)pyridine-3-carboxylate

[1-(4-ethylphenyl)-1-oxopropan-2-yl] 2-(difluoromethylsulfanyl)pyridine-3-carboxylate (PubChem CID 55377651) has the molecular formula C18H17F2NO3S and a molecular weight of 365.40 g/mol. Its IUPAC name is [1-(4-ethylphenyl)-1-oxopropan-2-yl] 2-(difluoromethylsulfanyl)pyridine-3-carboxylate.

Molecular Properties

Compound Name[1-(4-ethylphenyl)-1-oxopropan-2-yl] 2-(difluoromethylsulfanyl)pyridine-3-carboxylate
PubChem CID55377651
Molecular FormulaC18H17F2NO3S
Molecular Weight365.40 g/mol
Exact Mass365.09
IUPAC Name[1-(4-ethylphenyl)-1-oxopropan-2-yl] 2-(difluoromethylsulfanyl)pyridine-3-carboxylate
SMILESCCc1ccc(C(=O)C(C)OC(=O)c2cccnc2SC(F)F)cc1
InChIInChI=1S/C18H17F2NO3S/c1-3-12-6-8-13(9-7-12)15(22)11(2)24-17(23)14-5-4-10-21-16(14)25-18(19)20/h4-11,18H,3H2,1-2H3
InChIKeyGKKOKKVNVZLRPU-UHFFFAOYSA-N
XLogP4.39
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.40
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[1-(4-chlorophenyl)-1-oxopropan-2-yl] 2-(difluoromethylsulfanyl)pyridine-3-carboxylate
CID 55377683
propan-2-yl 2-(difluoromethylsulfanyl)pyridine-3-carboxylate
CID 55475285
[(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxylate
CID 8836438
[(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 2-(difluoromethylsulfanyl)pyridine-3-carboxylate
CID 30711153
(2-oxo-2-propan-2-yloxyethyl) 2-(difluoromethylsulfanyl)pyridine-3-carboxylate
CID 55479792
[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2-methylsulfanylpyridine-3-carboxylate
CID 8765225
(1-morpholin-4-yl-1-oxopropan-2-yl) 2-(difluoromethylsulfanyl)pyridine-3-carboxylate
CID 55377667
[(2R)-1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 2-methylsulfanylpyridine-3-carboxylate
CID 8765367
[(2S)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 2-phenoxybenzoate
CID 7760769
[1-(4-bromophenyl)-1-oxopropan-2-yl] 2-ethoxypyridine-3-carboxylate
CID 16524364
1-(4-ethylphenyl)-2-pyrimidin-2-ylsulfanylpropan-1-one
CID 43412165
[1-(4-ethylphenyl)-1-oxopropan-2-yl] 2-(1,3-thiazol-4-ylmethylsulfanyl)benzoate
CID 18229352

Frequently Asked Questions

What is the IUPAC name of [1-(4-ethylphenyl)-1-oxopropan-2-yl] 2-(difluoromethylsulfanyl)pyridine-3-carboxylate?
The IUPAC name of [1-(4-ethylphenyl)-1-oxopropan-2-yl] 2-(difluoromethylsulfanyl)pyridine-3-carboxylate (CID 55377651) is [1-(4-ethylphenyl)-1-oxopropan-2-yl] 2-(difluoromethylsulfanyl)pyridine-3-carboxylate.
What is the SMILES notation for [1-(4-ethylphenyl)-1-oxopropan-2-yl] 2-(difluoromethylsulfanyl)pyridine-3-carboxylate?
The canonical SMILES for [1-(4-ethylphenyl)-1-oxopropan-2-yl] 2-(difluoromethylsulfanyl)pyridine-3-carboxylate is CCc1ccc(C(=O)C(C)OC(=O)c2cccnc2SC(F)F)cc1.
What is the InChIKey of [1-(4-ethylphenyl)-1-oxopropan-2-yl] 2-(difluoromethylsulfanyl)pyridine-3-carboxylate?
The InChIKey is GKKOKKVNVZLRPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F2NO3S/c1-3-12-6-8-13(9-7-12)15(22)11(2)24-17(23)14-5-4-10-21-16(14)25-18(19)20/h4-11,18H,3H2,1-2H3.
What are the key properties of [1-(4-ethylphenyl)-1-oxopropan-2-yl] 2-(difluoromethylsulfanyl)pyridine-3-carboxylate?
[1-(4-ethylphenyl)-1-oxopropan-2-yl] 2-(difluoromethylsulfanyl)pyridine-3-carboxylate has a molecular weight of 365.40 g/mol, XLogP of 4.39, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-ethylphenyl)-1-oxopropan-2-yl] 2-(difluoromethylsulfanyl)pyridine-3-carboxylate is sourced from PubChem (CID 55377651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).