[(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 2-(difluoromethylsulfanyl)pyridine-3-carboxylate

C13H15F2N3O4S — CID 30711153

IUPAC[(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 2-(difluoromethylsulfanyl)pyridine-3-carboxylate
SMILESCCNC(=O)NC(=O)[C@H](C)OC(=O)c1cccnc1SC(F)F
InChIInChI=1S/C13H15F2N3O4S/c1-3-16-13(21)18-9(19)7(2)22-11(20)8-5-4-6-17-10(8)23-12(14)15/h4-7,12H,3H2,1-2H3,(H2,16,18,19,21)/t7-/m0/s1
InChIKeySYDCECHWRCTUMZ-ZETCQYMHSA-N
MW347.34 g/mol
LogP1.79
Rot. Bonds6

About [(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 2-(difluoromethylsulfanyl)pyridine-3-carboxylate

[(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 2-(difluoromethylsulfanyl)pyridine-3-carboxylate (PubChem CID 30711153) has the molecular formula C13H15F2N3O4S and a molecular weight of 347.34 g/mol. Its IUPAC name is [(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 2-(difluoromethylsulfanyl)pyridine-3-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 2-(difluoromethylsulfanyl)pyridine-3-carboxylate
PubChem CID30711153
Molecular FormulaC13H15F2N3O4S
Molecular Weight347.34 g/mol
Exact Mass347.08
IUPAC Name[(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 2-(difluoromethylsulfanyl)pyridine-3-carboxylate
SMILESCCNC(=O)NC(=O)[C@H](C)OC(=O)c1cccnc1SC(F)F
InChIInChI=1S/C13H15F2N3O4S/c1-3-16-13(21)18-9(19)7(2)22-11(20)8-5-4-6-17-10(8)23-12(14)15/h4-7,12H,3H2,1-2H3,(H2,16,18,19,21)/t7-/m0/s1
InChIKeySYDCECHWRCTUMZ-ZETCQYMHSA-N
XLogP1.79
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.34
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

propan-2-yl 2-(difluoromethylsulfanyl)pyridine-3-carboxylate
CID 55475285
[1-(ethylcarbamoylamino)-1-oxopropan-2-yl] pyridine-2-carboxylate
CID 46790287
[1-(4-ethylphenyl)-1-oxopropan-2-yl] 2-(difluoromethylsulfanyl)pyridine-3-carboxylate
CID 55377651
[(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] 2-(difluoromethylsulfanyl)pyridine-3-carboxylate
CID 55377683
[1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 2-benzylbenzoate
CID 16528074
[(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 2-[(R)-methylsulfinyl]benzoate
CID 11927055
[1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 2-quinolin-8-ylacetate
CID 46688074
[(2R)-1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 2-methylsulfanylpyridine-3-carboxylate
CID 8765367
(2-oxo-2-propan-2-yloxyethyl) 2-(difluoromethylsulfanyl)pyridine-3-carboxylate
CID 55479792
[1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 2-[methyl(pyrimidin-2-yl)amino]acetate
CID 46481681
[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl] 2-[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl]sulfanylpyridine-3-carboxylate
CID 26735238

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 2-(difluoromethylsulfanyl)pyridine-3-carboxylate?
The IUPAC name of [(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 2-(difluoromethylsulfanyl)pyridine-3-carboxylate (CID 30711153) is [(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 2-(difluoromethylsulfanyl)pyridine-3-carboxylate.
What is the SMILES notation for [(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 2-(difluoromethylsulfanyl)pyridine-3-carboxylate?
The canonical SMILES for [(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 2-(difluoromethylsulfanyl)pyridine-3-carboxylate is CCNC(=O)NC(=O)[C@H](C)OC(=O)c1cccnc1SC(F)F.
What is the InChIKey of [(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 2-(difluoromethylsulfanyl)pyridine-3-carboxylate?
The InChIKey is SYDCECHWRCTUMZ-ZETCQYMHSA-N. The full InChI is InChI=1S/C13H15F2N3O4S/c1-3-16-13(21)18-9(19)7(2)22-11(20)8-5-4-6-17-10(8)23-12(14)15/h4-7,12H,3H2,1-2H3,(H2,16,18,19,21)/t7-/m0/s1.
What are the key properties of [(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 2-(difluoromethylsulfanyl)pyridine-3-carboxylate?
[(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 2-(difluoromethylsulfanyl)pyridine-3-carboxylate has a molecular weight of 347.34 g/mol, XLogP of 1.79, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 2-(difluoromethylsulfanyl)pyridine-3-carboxylate is sourced from PubChem (CID 30711153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).