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

C16H12ClF2NO3S — CID 55377683

IUPAC[1-(4-chlorophenyl)-1-oxopropan-2-yl] 2-(difluoromethylsulfanyl)pyridine-3-carboxylate
SMILESCC(OC(=O)c1cccnc1SC(F)F)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C16H12ClF2NO3S/c1-9(13(21)10-4-6-11(17)7-5-10)23-15(22)12-3-2-8-20-14(12)24-16(18)19/h2-9,16H,1H3
InChIKeySQMPQKJOCUIJPD-UHFFFAOYSA-N
MW371.79 g/mol
LogP4.48
Rot. Bonds6

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

[1-(4-chlorophenyl)-1-oxopropan-2-yl] 2-(difluoromethylsulfanyl)pyridine-3-carboxylate (PubChem CID 55377683) has the molecular formula C16H12ClF2NO3S and a molecular weight of 371.79 g/mol. Its IUPAC name is [1-(4-chlorophenyl)-1-oxopropan-2-yl] 2-(difluoromethylsulfanyl)pyridine-3-carboxylate.

Molecular Properties

Compound Name[1-(4-chlorophenyl)-1-oxopropan-2-yl] 2-(difluoromethylsulfanyl)pyridine-3-carboxylate
PubChem CID55377683
Molecular FormulaC16H12ClF2NO3S
Molecular Weight371.79 g/mol
Exact Mass371.02
IUPAC Name[1-(4-chlorophenyl)-1-oxopropan-2-yl] 2-(difluoromethylsulfanyl)pyridine-3-carboxylate
SMILESCC(OC(=O)c1cccnc1SC(F)F)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C16H12ClF2NO3S/c1-9(13(21)10-4-6-11(17)7-5-10)23-15(22)12-3-2-8-20-14(12)24-16(18)19/h2-9,16H,1H3
InChIKeySQMPQKJOCUIJPD-UHFFFAOYSA-N
XLogP4.48
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.79
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[1-(4-ethylphenyl)-1-oxopropan-2-yl] 2-(difluoromethylsulfanyl)pyridine-3-carboxylate
CID 55377651
propan-2-yl 2-(difluoromethylsulfanyl)pyridine-3-carboxylate
CID 55475285
[(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 2-bromobenzoate
CID 7476787
[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2-methylsulfanylpyridine-3-carboxylate
CID 8765225
[(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 2-(difluoromethylsulfanyl)pyridine-3-carboxylate
CID 30711153
(1-morpholin-4-yl-1-oxopropan-2-yl) 2-(difluoromethylsulfanyl)pyridine-3-carboxylate
CID 55377667
(2-oxo-2-propan-2-yloxyethyl) 2-(difluoromethylsulfanyl)pyridine-3-carboxylate
CID 55479792
[(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 2-(2-cyanophenyl)benzoate
CID 7522177
[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-(difluoromethylsulfanyl)pyridine-3-carboxylate
CID 8653554
[1-(4-chlorophenyl)-1-oxopropan-2-yl] 3-(pyrimidin-2-ylamino)propanoate
CID 55998590
[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 2-(difluoromethylsulfanyl)pyridine-3-carboxylate
CID 55476354
[(2R)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate
CID 9066836

Frequently Asked Questions

What is the IUPAC name of [1-(4-chlorophenyl)-1-oxopropan-2-yl] 2-(difluoromethylsulfanyl)pyridine-3-carboxylate?
The IUPAC name of [1-(4-chlorophenyl)-1-oxopropan-2-yl] 2-(difluoromethylsulfanyl)pyridine-3-carboxylate (CID 55377683) is [1-(4-chlorophenyl)-1-oxopropan-2-yl] 2-(difluoromethylsulfanyl)pyridine-3-carboxylate.
What is the SMILES notation for [1-(4-chlorophenyl)-1-oxopropan-2-yl] 2-(difluoromethylsulfanyl)pyridine-3-carboxylate?
The canonical SMILES for [1-(4-chlorophenyl)-1-oxopropan-2-yl] 2-(difluoromethylsulfanyl)pyridine-3-carboxylate is CC(OC(=O)c1cccnc1SC(F)F)C(=O)c1ccc(Cl)cc1.
What is the InChIKey of [1-(4-chlorophenyl)-1-oxopropan-2-yl] 2-(difluoromethylsulfanyl)pyridine-3-carboxylate?
The InChIKey is SQMPQKJOCUIJPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClF2NO3S/c1-9(13(21)10-4-6-11(17)7-5-10)23-15(22)12-3-2-8-20-14(12)24-16(18)19/h2-9,16H,1H3.
What are the key properties of [1-(4-chlorophenyl)-1-oxopropan-2-yl] 2-(difluoromethylsulfanyl)pyridine-3-carboxylate?
[1-(4-chlorophenyl)-1-oxopropan-2-yl] 2-(difluoromethylsulfanyl)pyridine-3-carboxylate has a molecular weight of 371.79 g/mol, XLogP of 4.48, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-chlorophenyl)-1-oxopropan-2-yl] 2-(difluoromethylsulfanyl)pyridine-3-carboxylate is sourced from PubChem (CID 55377683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).