ethyl 6-fluoro-1-(oxan-4-yl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxylate

C18H19FN2O5S — CID 66581015

IUPACethyl 6-fluoro-1-(oxan-4-yl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(C2CCOCC2)c2c1CS(=O)(=O)c1c(F)cccc1-2
InChIInChI=1S/C18H19FN2O5S/c1-2-26-18(22)15-13-10-27(23,24)17-12(4-3-5-14(17)19)16(13)21(20-15)11-6-8-25-9-7-11/h3-5,11H,2,6-10H2,1H3
InChIKeyLUESISBCDDMCFI-UHFFFAOYSA-N
MW394.42 g/mol
LogP2.50
Rot. Bonds3

About ethyl 6-fluoro-1-(oxan-4-yl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxylate

ethyl 6-fluoro-1-(oxan-4-yl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxylate (PubChem CID 66581015) has the molecular formula C18H19FN2O5S and a molecular weight of 394.42 g/mol. Its IUPAC name is ethyl 6-fluoro-1-(oxan-4-yl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-fluoro-1-(oxan-4-yl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxylate
PubChem CID66581015
Molecular FormulaC18H19FN2O5S
Molecular Weight394.42 g/mol
Exact Mass394.10
IUPAC Nameethyl 6-fluoro-1-(oxan-4-yl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(C2CCOCC2)c2c1CS(=O)(=O)c1c(F)cccc1-2
InChIInChI=1S/C18H19FN2O5S/c1-2-26-18(22)15-13-10-27(23,24)17-12(4-3-5-14(17)19)16(13)21(20-15)11-6-8-25-9-7-11/h3-5,11H,2,6-10H2,1H3
InChIKeyLUESISBCDDMCFI-UHFFFAOYSA-N
XLogP2.50
TPSA87.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.42
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-fluoro-1-(oxan-4-yl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxylate?
The IUPAC name of ethyl 6-fluoro-1-(oxan-4-yl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxylate (CID 66581015) is ethyl 6-fluoro-1-(oxan-4-yl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 6-fluoro-1-(oxan-4-yl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxylate?
The canonical SMILES for ethyl 6-fluoro-1-(oxan-4-yl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxylate is CCOC(=O)c1nn(C2CCOCC2)c2c1CS(=O)(=O)c1c(F)cccc1-2.
What is the InChIKey of ethyl 6-fluoro-1-(oxan-4-yl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxylate?
The InChIKey is LUESISBCDDMCFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN2O5S/c1-2-26-18(22)15-13-10-27(23,24)17-12(4-3-5-14(17)19)16(13)21(20-15)11-6-8-25-9-7-11/h3-5,11H,2,6-10H2,1H3.
What are the key properties of ethyl 6-fluoro-1-(oxan-4-yl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxylate?
ethyl 6-fluoro-1-(oxan-4-yl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxylate has a molecular weight of 394.42 g/mol, XLogP of 2.50, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-fluoro-1-(oxan-4-yl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxylate is sourced from PubChem (CID 66581015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).