1-(oxan-4-yl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid

C16H16N2O5S — CID 66578759

IUPAC1-(oxan-4-yl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid
SMILESO=C(O)c1nn(C2CCOCC2)c2c1CS(=O)(=O)c1ccccc1-2
InChIInChI=1S/C16H16N2O5S/c19-16(20)14-12-9-24(21,22)13-4-2-1-3-11(13)15(12)18(17-14)10-5-7-23-8-6-10/h1-4,10H,5-9H2,(H,19,20)
InChIKeyLJCNYFSFQBESSH-UHFFFAOYSA-N
MW348.38 g/mol
LogP1.89
Rot. Bonds2

About 1-(oxan-4-yl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid

1-(oxan-4-yl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid (PubChem CID 66578759) has the molecular formula C16H16N2O5S and a molecular weight of 348.38 g/mol. Its IUPAC name is 1-(oxan-4-yl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-(oxan-4-yl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid
PubChem CID66578759
Molecular FormulaC16H16N2O5S
Molecular Weight348.38 g/mol
Exact Mass348.08
IUPAC Name1-(oxan-4-yl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid
SMILESO=C(O)c1nn(C2CCOCC2)c2c1CS(=O)(=O)c1ccccc1-2
InChIInChI=1S/C16H16N2O5S/c19-16(20)14-12-9-24(21,22)13-4-2-1-3-11(13)15(12)18(17-14)10-5-7-23-8-6-10/h1-4,10H,5-9H2,(H,19,20)
InChIKeyLJCNYFSFQBESSH-UHFFFAOYSA-N
XLogP1.89
TPSA98.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.38
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(oxan-4-yl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid?
The IUPAC name of 1-(oxan-4-yl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid (CID 66578759) is 1-(oxan-4-yl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid.
What is the SMILES notation for 1-(oxan-4-yl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid?
The canonical SMILES for 1-(oxan-4-yl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid is O=C(O)c1nn(C2CCOCC2)c2c1CS(=O)(=O)c1ccccc1-2.
What is the InChIKey of 1-(oxan-4-yl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid?
The InChIKey is LJCNYFSFQBESSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O5S/c19-16(20)14-12-9-24(21,22)13-4-2-1-3-11(13)15(12)18(17-14)10-5-7-23-8-6-10/h1-4,10H,5-9H2,(H,19,20).
What are the key properties of 1-(oxan-4-yl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid?
1-(oxan-4-yl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid has a molecular weight of 348.38 g/mol, XLogP of 1.89, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(oxan-4-yl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid is sourced from PubChem (CID 66578759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).