4-thia-9,14-diazatricyclo[8.4.0.03,7]tetradeca-1(10),2,6,8,11,13-hexaene

C11H8N2S — CID 139785568

IUPAC4-thia-9,14-diazatricyclo[8.4.0.03,7]tetradeca-1(10),2,6,8,11,13-hexaene
SMILESC1=Nc2cccnc2C=C2SCC=C12
InChIInChI=1S/C11H8N2S/c1-2-9-10(12-4-1)6-11-8(7-13-9)3-5-14-11/h1-4,6-7H,5H2
InChIKeyQHFIXKMWAKOVBN-UHFFFAOYSA-N
MW200.27 g/mol
LogP2.81
Rot. Bonds

About 4-thia-9,14-diazatricyclo[8.4.0.03,7]tetradeca-1(10),2,6,8,11,13-hexaene

4-thia-9,14-diazatricyclo[8.4.0.03,7]tetradeca-1(10),2,6,8,11,13-hexaene (PubChem CID 139785568) has the molecular formula C11H8N2S and a molecular weight of 200.27 g/mol. Its IUPAC name is 4-thia-9,14-diazatricyclo[8.4.0.03,7]tetradeca-1(10),2,6,8,11,13-hexaene.

Molecular Properties

Compound Name4-thia-9,14-diazatricyclo[8.4.0.03,7]tetradeca-1(10),2,6,8,11,13-hexaene
PubChem CID139785568
Molecular FormulaC11H8N2S
Molecular Weight200.27 g/mol
Exact Mass200.04
IUPAC Name4-thia-9,14-diazatricyclo[8.4.0.03,7]tetradeca-1(10),2,6,8,11,13-hexaene
SMILESC1=Nc2cccnc2C=C2SCC=C12
InChIInChI=1S/C11H8N2S/c1-2-9-10(12-4-1)6-11-8(7-13-9)3-5-14-11/h1-4,6-7H,5H2
InChIKeyQHFIXKMWAKOVBN-UHFFFAOYSA-N
XLogP2.81
TPSA25.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.27
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-thia-9,14-diazatricyclo[8.4.0.03,7]tetradeca-1(10),2,6,8,11,13-hexaene 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 4-thia-9,14-diazatricyclo[8.4.0.03,7]tetradeca-1(10),2,6,8,11,13-hexaene?
The IUPAC name of 4-thia-9,14-diazatricyclo[8.4.0.03,7]tetradeca-1(10),2,6,8,11,13-hexaene (CID 139785568) is 4-thia-9,14-diazatricyclo[8.4.0.03,7]tetradeca-1(10),2,6,8,11,13-hexaene.
What is the SMILES notation for 4-thia-9,14-diazatricyclo[8.4.0.03,7]tetradeca-1(10),2,6,8,11,13-hexaene?
The canonical SMILES for 4-thia-9,14-diazatricyclo[8.4.0.03,7]tetradeca-1(10),2,6,8,11,13-hexaene is C1=Nc2cccnc2C=C2SCC=C12.
What is the InChIKey of 4-thia-9,14-diazatricyclo[8.4.0.03,7]tetradeca-1(10),2,6,8,11,13-hexaene?
The InChIKey is QHFIXKMWAKOVBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N2S/c1-2-9-10(12-4-1)6-11-8(7-13-9)3-5-14-11/h1-4,6-7H,5H2.
What are the key properties of 4-thia-9,14-diazatricyclo[8.4.0.03,7]tetradeca-1(10),2,6,8,11,13-hexaene?
4-thia-9,14-diazatricyclo[8.4.0.03,7]tetradeca-1(10),2,6,8,11,13-hexaene has a molecular weight of 200.27 g/mol, XLogP of 2.81, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-thia-9,14-diazatricyclo[8.4.0.03,7]tetradeca-1(10),2,6,8,11,13-hexaene is sourced from PubChem (CID 139785568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).