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

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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).