9,10,10-trioxo-6-(4-pyrimidin-2-ylpiperazin-1-yl)thioxanthene-3-carboxylic acid

C22H18N4O5S — CID 46904813

IUPAC9,10,10-trioxo-6-(4-pyrimidin-2-ylpiperazin-1-yl)thioxanthene-3-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)S(=O)(=O)c1cc(N3CCN(c4ncccn4)CC3)ccc1C2=O
InChIInChI=1S/C22H18N4O5S/c27-20-16-4-2-14(21(28)29)12-18(16)32(30,31)19-13-15(3-5-17(19)20)25-8-10-26(11-9-25)22-23-6-1-7-24-22/h1-7,12-13H,8-11H2,(H,28,29)
InChIKeyBWURFEOMYRONBN-UHFFFAOYSA-N
MW450.48 g/mol
LogP1.88
Rot. Bonds3

About 9,10,10-trioxo-6-(4-pyrimidin-2-ylpiperazin-1-yl)thioxanthene-3-carboxylic acid

9,10,10-trioxo-6-(4-pyrimidin-2-ylpiperazin-1-yl)thioxanthene-3-carboxylic acid (PubChem CID 46904813) has the molecular formula C22H18N4O5S and a molecular weight of 450.48 g/mol. Its IUPAC name is 9,10,10-trioxo-6-(4-pyrimidin-2-ylpiperazin-1-yl)thioxanthene-3-carboxylic acid.

Molecular Properties

Compound Name9,10,10-trioxo-6-(4-pyrimidin-2-ylpiperazin-1-yl)thioxanthene-3-carboxylic acid
PubChem CID46904813
Molecular FormulaC22H18N4O5S
Molecular Weight450.48 g/mol
Exact Mass450.10
IUPAC Name9,10,10-trioxo-6-(4-pyrimidin-2-ylpiperazin-1-yl)thioxanthene-3-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)S(=O)(=O)c1cc(N3CCN(c4ncccn4)CC3)ccc1C2=O
InChIInChI=1S/C22H18N4O5S/c27-20-16-4-2-14(21(28)29)12-18(16)32(30,31)19-13-15(3-5-17(19)20)25-8-10-26(11-9-25)22-23-6-1-7-24-22/h1-7,12-13H,8-11H2,(H,28,29)
InChIKeyBWURFEOMYRONBN-UHFFFAOYSA-N
XLogP1.88
TPSA120.77 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.48
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 9,10,10-trioxo-6-(4-pyrimidin-2-ylpiperazin-1-yl)thioxanthene-3-carboxylic acid 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 9,10,10-trioxo-6-(4-pyrimidin-2-ylpiperazin-1-yl)thioxanthene-3-carboxylic acid?
The IUPAC name of 9,10,10-trioxo-6-(4-pyrimidin-2-ylpiperazin-1-yl)thioxanthene-3-carboxylic acid (CID 46904813) is 9,10,10-trioxo-6-(4-pyrimidin-2-ylpiperazin-1-yl)thioxanthene-3-carboxylic acid.
What is the SMILES notation for 9,10,10-trioxo-6-(4-pyrimidin-2-ylpiperazin-1-yl)thioxanthene-3-carboxylic acid?
The canonical SMILES for 9,10,10-trioxo-6-(4-pyrimidin-2-ylpiperazin-1-yl)thioxanthene-3-carboxylic acid is O=C(O)c1ccc2c(c1)S(=O)(=O)c1cc(N3CCN(c4ncccn4)CC3)ccc1C2=O.
What is the InChIKey of 9,10,10-trioxo-6-(4-pyrimidin-2-ylpiperazin-1-yl)thioxanthene-3-carboxylic acid?
The InChIKey is BWURFEOMYRONBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O5S/c27-20-16-4-2-14(21(28)29)12-18(16)32(30,31)19-13-15(3-5-17(19)20)25-8-10-26(11-9-25)22-23-6-1-7-24-22/h1-7,12-13H,8-11H2,(H,28,29).
What are the key properties of 9,10,10-trioxo-6-(4-pyrimidin-2-ylpiperazin-1-yl)thioxanthene-3-carboxylic acid?
9,10,10-trioxo-6-(4-pyrimidin-2-ylpiperazin-1-yl)thioxanthene-3-carboxylic acid has a molecular weight of 450.48 g/mol, XLogP of 1.88, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9,10,10-trioxo-6-(4-pyrimidin-2-ylpiperazin-1-yl)thioxanthene-3-carboxylic acid is sourced from PubChem (CID 46904813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).