ethyl 6-fluoro-1-methyl-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxylate

C14H13FN2O4S — CID 66578925

IUPACethyl 6-fluoro-1-methyl-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(C)c2c1CS(=O)(=O)c1c(F)cccc1-2
InChIInChI=1S/C14H13FN2O4S/c1-3-21-14(18)11-9-7-22(19,20)13-8(5-4-6-10(13)15)12(9)17(2)16-11/h4-6H,3,7H2,1-2H3
InChIKeyLHEYQFGGDHMTLG-UHFFFAOYSA-N
MW324.33 g/mol
LogP1.69
Rot. Bonds2

About ethyl 6-fluoro-1-methyl-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxylate

ethyl 6-fluoro-1-methyl-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxylate (PubChem CID 66578925) has the molecular formula C14H13FN2O4S and a molecular weight of 324.33 g/mol. Its IUPAC name is ethyl 6-fluoro-1-methyl-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-fluoro-1-methyl-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxylate
PubChem CID66578925
Molecular FormulaC14H13FN2O4S
Molecular Weight324.33 g/mol
Exact Mass324.06
IUPAC Nameethyl 6-fluoro-1-methyl-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(C)c2c1CS(=O)(=O)c1c(F)cccc1-2
InChIInChI=1S/C14H13FN2O4S/c1-3-21-14(18)11-9-7-22(19,20)13-8(5-4-6-10(13)15)12(9)17(2)16-11/h4-6H,3,7H2,1-2H3
InChIKeyLHEYQFGGDHMTLG-UHFFFAOYSA-N
XLogP1.69
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.33
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 6-fluoro-1-methyl-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 6-fluoro-1-methyl-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxylate?
The IUPAC name of ethyl 6-fluoro-1-methyl-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxylate (CID 66578925) is ethyl 6-fluoro-1-methyl-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 6-fluoro-1-methyl-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxylate?
The canonical SMILES for ethyl 6-fluoro-1-methyl-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxylate is CCOC(=O)c1nn(C)c2c1CS(=O)(=O)c1c(F)cccc1-2.
What is the InChIKey of ethyl 6-fluoro-1-methyl-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxylate?
The InChIKey is LHEYQFGGDHMTLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FN2O4S/c1-3-21-14(18)11-9-7-22(19,20)13-8(5-4-6-10(13)15)12(9)17(2)16-11/h4-6H,3,7H2,1-2H3.
What are the key properties of ethyl 6-fluoro-1-methyl-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxylate?
ethyl 6-fluoro-1-methyl-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxylate has a molecular weight of 324.33 g/mol, XLogP of 1.69, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-fluoro-1-methyl-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxylate is sourced from PubChem (CID 66578925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).