2,2-dioxo-2λ6-thia-3-azatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-4-one

C11H7NO3S — CID 15542772

IUPAC2,2-dioxo-2λ6-thia-3-azatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-4-one
SMILESO=C1NS(=O)(=O)c2cccc3cccc1c23
InChIInChI=1S/C11H7NO3S/c13-11-8-5-1-3-7-4-2-6-9(10(7)8)16(14,15)12-11/h1-6H,(H,12,13)
InChIKeyJIBDPKQMYWLNGM-UHFFFAOYSA-N
MW233.25 g/mol
LogP1.27
Rot. Bonds

About 2,2-dioxo-2λ6-thia-3-azatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-4-one

2,2-dioxo-2λ6-thia-3-azatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-4-one (PubChem CID 15542772) has the molecular formula C11H7NO3S and a molecular weight of 233.25 g/mol. Its IUPAC name is 2,2-dioxo-2λ6-thia-3-azatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-4-one.

Molecular Properties

Compound Name2,2-dioxo-2λ6-thia-3-azatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-4-one
PubChem CID15542772
Molecular FormulaC11H7NO3S
Molecular Weight233.25 g/mol
Exact Mass233.01
IUPAC Name2,2-dioxo-2λ6-thia-3-azatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-4-one
SMILESO=C1NS(=O)(=O)c2cccc3cccc1c23
InChIInChI=1S/C11H7NO3S/c13-11-8-5-1-3-7-4-2-6-9(10(7)8)16(14,15)12-11/h1-6H,(H,12,13)
InChIKeyJIBDPKQMYWLNGM-UHFFFAOYSA-N
XLogP1.27
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.25
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2,2-dioxo-2λ6-thia-3-azatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-4-one 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 2,2-dioxo-2λ6-thia-3-azatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-4-one?
The IUPAC name of 2,2-dioxo-2λ6-thia-3-azatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-4-one (CID 15542772) is 2,2-dioxo-2λ6-thia-3-azatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-4-one.
What is the SMILES notation for 2,2-dioxo-2λ6-thia-3-azatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-4-one?
The canonical SMILES for 2,2-dioxo-2λ6-thia-3-azatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-4-one is O=C1NS(=O)(=O)c2cccc3cccc1c23.
What is the InChIKey of 2,2-dioxo-2λ6-thia-3-azatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-4-one?
The InChIKey is JIBDPKQMYWLNGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7NO3S/c13-11-8-5-1-3-7-4-2-6-9(10(7)8)16(14,15)12-11/h1-6H,(H,12,13).
What are the key properties of 2,2-dioxo-2λ6-thia-3-azatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-4-one?
2,2-dioxo-2λ6-thia-3-azatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-4-one has a molecular weight of 233.25 g/mol, XLogP of 1.27, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dioxo-2λ6-thia-3-azatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-4-one is sourced from PubChem (CID 15542772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).