ethyl 8-fluoro-1-methyl-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxylate

C14H13FN2O4S — CID 66578649

IUPACethyl 8-fluoro-1-methyl-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(C)c2c1CS(=O)(=O)c1ccc(F)cc1-2
InChIInChI=1S/C14H13FN2O4S/c1-3-21-14(18)12-10-7-22(19,20)11-5-4-8(15)6-9(11)13(10)17(2)16-12/h4-6H,3,7H2,1-2H3
InChIKeyQJLFYJJBSQEBGR-UHFFFAOYSA-N
MW324.33 g/mol
LogP1.69
Rot. Bonds2

About ethyl 8-fluoro-1-methyl-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxylate

ethyl 8-fluoro-1-methyl-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxylate (PubChem CID 66578649) has the molecular formula C14H13FN2O4S and a molecular weight of 324.33 g/mol. Its IUPAC name is ethyl 8-fluoro-1-methyl-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 8-fluoro-1-methyl-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxylate
PubChem CID66578649
Molecular FormulaC14H13FN2O4S
Molecular Weight324.33 g/mol
Exact Mass324.06
IUPAC Nameethyl 8-fluoro-1-methyl-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(C)c2c1CS(=O)(=O)c1ccc(F)cc1-2
InChIInChI=1S/C14H13FN2O4S/c1-3-21-14(18)12-10-7-22(19,20)11-5-4-8(15)6-9(11)13(10)17(2)16-12/h4-6H,3,7H2,1-2H3
InChIKeyQJLFYJJBSQEBGR-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

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Frequently Asked Questions

What is the IUPAC name of ethyl 8-fluoro-1-methyl-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxylate?
The IUPAC name of ethyl 8-fluoro-1-methyl-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxylate (CID 66578649) is ethyl 8-fluoro-1-methyl-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 8-fluoro-1-methyl-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxylate?
The canonical SMILES for ethyl 8-fluoro-1-methyl-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxylate is CCOC(=O)c1nn(C)c2c1CS(=O)(=O)c1ccc(F)cc1-2.
What is the InChIKey of ethyl 8-fluoro-1-methyl-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxylate?
The InChIKey is QJLFYJJBSQEBGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FN2O4S/c1-3-21-14(18)12-10-7-22(19,20)11-5-4-8(15)6-9(11)13(10)17(2)16-12/h4-6H,3,7H2,1-2H3.
What are the key properties of ethyl 8-fluoro-1-methyl-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxylate?
ethyl 8-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 8-fluoro-1-methyl-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxylate is sourced from PubChem (CID 66578649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).