8-oxa-4λ4-thia-3,5-diazatricyclo[7.4.0.02,6]trideca-1(13),3,4,9,11-pentaen-7-one

C9H6N2O2S — CID 59286544

IUPAC8-oxa-4λ4-thia-3,5-diazatricyclo[7.4.0.02,6]trideca-1(13),3,4,9,11-pentaen-7-one
SMILESO=C1Oc2ccccc2C2N=S=NC12
InChIInChI=1S/C9H6N2O2S/c12-9-8-7(10-14-11-8)5-3-1-2-4-6(5)13-9/h1-4,7-8H
InChIKeyKTQVMWZOAODANH-UHFFFAOYSA-N
MW206.23 g/mol
LogP1.48
Rot. Bonds

About 8-oxa-4λ4-thia-3,5-diazatricyclo[7.4.0.02,6]trideca-1(13),3,4,9,11-pentaen-7-one

8-oxa-4λ4-thia-3,5-diazatricyclo[7.4.0.02,6]trideca-1(13),3,4,9,11-pentaen-7-one (PubChem CID 59286544) has the molecular formula C9H6N2O2S and a molecular weight of 206.23 g/mol. Its IUPAC name is 8-oxa-4λ4-thia-3,5-diazatricyclo[7.4.0.02,6]trideca-1(13),3,4,9,11-pentaen-7-one.

Molecular Properties

Compound Name8-oxa-4λ4-thia-3,5-diazatricyclo[7.4.0.02,6]trideca-1(13),3,4,9,11-pentaen-7-one
PubChem CID59286544
Molecular FormulaC9H6N2O2S
Molecular Weight206.23 g/mol
Exact Mass206.01
IUPAC Name8-oxa-4λ4-thia-3,5-diazatricyclo[7.4.0.02,6]trideca-1(13),3,4,9,11-pentaen-7-one
SMILESO=C1Oc2ccccc2C2N=S=NC12
InChIInChI=1S/C9H6N2O2S/c12-9-8-7(10-14-11-8)5-3-1-2-4-6(5)13-9/h1-4,7-8H
InChIKeyKTQVMWZOAODANH-UHFFFAOYSA-N
XLogP1.48
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.23
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze 8-oxa-4λ4-thia-3,5-diazatricyclo[7.4.0.02,6]trideca-1(13),3,4,9,11-pentaen-7-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 8-oxa-4λ4-thia-3,5-diazatricyclo[7.4.0.02,6]trideca-1(13),3,4,9,11-pentaen-7-one?
The IUPAC name of 8-oxa-4λ4-thia-3,5-diazatricyclo[7.4.0.02,6]trideca-1(13),3,4,9,11-pentaen-7-one (CID 59286544) is 8-oxa-4λ4-thia-3,5-diazatricyclo[7.4.0.02,6]trideca-1(13),3,4,9,11-pentaen-7-one.
What is the SMILES notation for 8-oxa-4λ4-thia-3,5-diazatricyclo[7.4.0.02,6]trideca-1(13),3,4,9,11-pentaen-7-one?
The canonical SMILES for 8-oxa-4λ4-thia-3,5-diazatricyclo[7.4.0.02,6]trideca-1(13),3,4,9,11-pentaen-7-one is O=C1Oc2ccccc2C2N=S=NC12.
What is the InChIKey of 8-oxa-4λ4-thia-3,5-diazatricyclo[7.4.0.02,6]trideca-1(13),3,4,9,11-pentaen-7-one?
The InChIKey is KTQVMWZOAODANH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6N2O2S/c12-9-8-7(10-14-11-8)5-3-1-2-4-6(5)13-9/h1-4,7-8H.
What are the key properties of 8-oxa-4λ4-thia-3,5-diazatricyclo[7.4.0.02,6]trideca-1(13),3,4,9,11-pentaen-7-one?
8-oxa-4λ4-thia-3,5-diazatricyclo[7.4.0.02,6]trideca-1(13),3,4,9,11-pentaen-7-one has a molecular weight of 206.23 g/mol, XLogP of 1.48, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-oxa-4λ4-thia-3,5-diazatricyclo[7.4.0.02,6]trideca-1(13),3,4,9,11-pentaen-7-one is sourced from PubChem (CID 59286544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).