8-thia-3,11,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene-10,13-dione

C9H5N3O2S — CID 66520730

IUPAC8-thia-3,11,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene-10,13-dione
SMILESO=c1[nH][nH]c(=O)c2c1sc1cccnc12
InChIInChI=1S/C9H5N3O2S/c13-8-5-6-4(2-1-3-10-6)15-7(5)9(14)12-11-8/h1-3H,(H,11,13)(H,12,14)
InChIKeyLORBZKNRNHKWHA-UHFFFAOYSA-N
MW219.22 g/mol
LogP0.83
Rot. Bonds

About 8-thia-3,11,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene-10,13-dione

8-thia-3,11,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene-10,13-dione (PubChem CID 66520730) has the molecular formula C9H5N3O2S and a molecular weight of 219.22 g/mol. Its IUPAC name is 8-thia-3,11,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene-10,13-dione.

Molecular Properties

Compound Name8-thia-3,11,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene-10,13-dione
PubChem CID66520730
Molecular FormulaC9H5N3O2S
Molecular Weight219.22 g/mol
Exact Mass219.01
IUPAC Name8-thia-3,11,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene-10,13-dione
SMILESO=c1[nH][nH]c(=O)c2c1sc1cccnc12
InChIInChI=1S/C9H5N3O2S/c13-8-5-6-4(2-1-3-10-6)15-7(5)9(14)12-11-8/h1-3H,(H,11,13)(H,12,14)
InChIKeyLORBZKNRNHKWHA-UHFFFAOYSA-N
XLogP0.83
TPSA78.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.22
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 8-thia-3,11,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene-10,13-dione 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 8-thia-3,11,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene-10,13-dione?
The IUPAC name of 8-thia-3,11,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene-10,13-dione (CID 66520730) is 8-thia-3,11,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene-10,13-dione.
What is the SMILES notation for 8-thia-3,11,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene-10,13-dione?
The canonical SMILES for 8-thia-3,11,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene-10,13-dione is O=c1[nH][nH]c(=O)c2c1sc1cccnc12.
What is the InChIKey of 8-thia-3,11,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene-10,13-dione?
The InChIKey is LORBZKNRNHKWHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5N3O2S/c13-8-5-6-4(2-1-3-10-6)15-7(5)9(14)12-11-8/h1-3H,(H,11,13)(H,12,14).
What are the key properties of 8-thia-3,11,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene-10,13-dione?
8-thia-3,11,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene-10,13-dione has a molecular weight of 219.22 g/mol, XLogP of 0.83, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-thia-3,11,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene-10,13-dione is sourced from PubChem (CID 66520730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).