ethyl 5-cyano-6-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-2-methylpyridine-3-carboxylate

C20H16FN3O3S — CID 24667586

IUPACethyl 5-cyano-6-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-2-methylpyridine-3-carboxylate
SMILESCCOC(=O)c1cc(C#N)c(SCc2coc(-c3ccc(F)cc3)n2)nc1C
InChIInChI=1S/C20H16FN3O3S/c1-3-26-20(25)17-8-14(9-22)19(23-12(17)2)28-11-16-10-27-18(24-16)13-4-6-15(21)7-5-13/h4-8,10H,3,11H2,1-2H3
InChIKeySDFYMMRSUADIPH-UHFFFAOYSA-N
MW397.43 g/mol
LogP4.52
Rot. Bonds6

About ethyl 5-cyano-6-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-2-methylpyridine-3-carboxylate

ethyl 5-cyano-6-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-2-methylpyridine-3-carboxylate (PubChem CID 24667586) has the molecular formula C20H16FN3O3S and a molecular weight of 397.43 g/mol. Its IUPAC name is ethyl 5-cyano-6-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-2-methylpyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-cyano-6-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-2-methylpyridine-3-carboxylate
PubChem CID24667586
Molecular FormulaC20H16FN3O3S
Molecular Weight397.43 g/mol
Exact Mass397.09
IUPAC Nameethyl 5-cyano-6-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-2-methylpyridine-3-carboxylate
SMILESCCOC(=O)c1cc(C#N)c(SCc2coc(-c3ccc(F)cc3)n2)nc1C
InChIInChI=1S/C20H16FN3O3S/c1-3-26-20(25)17-8-14(9-22)19(23-12(17)2)28-11-16-10-27-18(24-16)13-4-6-15(21)7-5-13/h4-8,10H,3,11H2,1-2H3
InChIKeySDFYMMRSUADIPH-UHFFFAOYSA-N
XLogP4.52
TPSA89.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 5-cyano-6-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-2-methylpyridine-3-carboxylate with MolForge

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Related Compounds

ethyl 5-cyano-6-(cyanomethylsulfanyl)-2-methylpyridine-3-carboxylate
CID 2385885
5-acetyl-2-[[2-(2,4-dimethylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-6-methylpyridine-3-carbonitrile
CID 24675117
ethyl 5-cyano-2-methyl-6-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxylate
CID 8935272
ethyl 6-[[2-(N-acetyl-4-ethylanilino)-1,3-thiazol-4-yl]methylsulfanyl]-5-cyano-2-methylpyridine-3-carboxylate
CID 16556726
ethyl 5-cyano-2-methyl-6-[(6-methyl-2-phenylimidazo[1,2-a]pyridin-3-yl)methylsulfanyl]pyridine-3-carboxylate
CID 16611667
ethyl 6-(4-chlorophenyl)-5-cyano-2-methylpyridine-3-carboxylate
CID 123633376
ethyl 5-cyano-2-methyl-6-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate
CID 17410405
ethyl 5-cyano-2-methyl-6-[2-oxo-2-[2-(phenylcarbamoyl)anilino]ethyl]sulfanylpyridine-3-carboxylate
CID 24597686
ethyl 6-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylsulfanyl]-5-cyano-2-methylpyridine-3-carboxylate
CID 27724312
ethyl 6-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 24578227
ethyl 5-[[3-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxymethyl]-2-methylbenzoate
CID 22493672
(2-phenyl-1,3-oxazol-4-yl)methyl 7-fluoro-2-methylquinoline-3-carboxylate
CID 36757589

Frequently Asked Questions

What is the IUPAC name of ethyl 5-cyano-6-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-2-methylpyridine-3-carboxylate?
The IUPAC name of ethyl 5-cyano-6-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-2-methylpyridine-3-carboxylate (CID 24667586) is ethyl 5-cyano-6-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-2-methylpyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-cyano-6-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-2-methylpyridine-3-carboxylate?
The canonical SMILES for ethyl 5-cyano-6-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-2-methylpyridine-3-carboxylate is CCOC(=O)c1cc(C#N)c(SCc2coc(-c3ccc(F)cc3)n2)nc1C.
What is the InChIKey of ethyl 5-cyano-6-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-2-methylpyridine-3-carboxylate?
The InChIKey is SDFYMMRSUADIPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FN3O3S/c1-3-26-20(25)17-8-14(9-22)19(23-12(17)2)28-11-16-10-27-18(24-16)13-4-6-15(21)7-5-13/h4-8,10H,3,11H2,1-2H3.
What are the key properties of ethyl 5-cyano-6-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-2-methylpyridine-3-carboxylate?
ethyl 5-cyano-6-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-2-methylpyridine-3-carboxylate has a molecular weight of 397.43 g/mol, XLogP of 4.52, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-cyano-6-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-2-methylpyridine-3-carboxylate is sourced from PubChem (CID 24667586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).