5-thia-12-azatetracyclo[9.7.0.01,7.013,18]octadeca-3,7,9,11,13,15,17-heptaene

C16H13NS — CID 57370311

IUPAC5-thia-12-azatetracyclo[9.7.0.01,7.013,18]octadeca-3,7,9,11,13,15,17-heptaene
SMILESC1=CC2=Nc3ccccc3C23CC=CSCC3=C1
InChIInChI=1S/C16H13NS/c1-2-7-14-13(6-1)16-9-4-10-18-11-12(16)5-3-8-15(16)17-14/h1-8,10H,9,11H2
InChIKeyLRTQOYXOVNYBQK-UHFFFAOYSA-N
MW251.35 g/mol
LogP4.16
Rot. Bonds

About 5-thia-12-azatetracyclo[9.7.0.01,7.013,18]octadeca-3,7,9,11,13,15,17-heptaene

5-thia-12-azatetracyclo[9.7.0.01,7.013,18]octadeca-3,7,9,11,13,15,17-heptaene (PubChem CID 57370311) has the molecular formula C16H13NS and a molecular weight of 251.35 g/mol. Its IUPAC name is 5-thia-12-azatetracyclo[9.7.0.01,7.013,18]octadeca-3,7,9,11,13,15,17-heptaene.

Molecular Properties

Compound Name5-thia-12-azatetracyclo[9.7.0.01,7.013,18]octadeca-3,7,9,11,13,15,17-heptaene
PubChem CID57370311
Molecular FormulaC16H13NS
Molecular Weight251.35 g/mol
Exact Mass251.08
IUPAC Name5-thia-12-azatetracyclo[9.7.0.01,7.013,18]octadeca-3,7,9,11,13,15,17-heptaene
SMILESC1=CC2=Nc3ccccc3C23CC=CSCC3=C1
InChIInChI=1S/C16H13NS/c1-2-7-14-13(6-1)16-9-4-10-18-11-12(16)5-3-8-15(16)17-14/h1-8,10H,9,11H2
InChIKeyLRTQOYXOVNYBQK-UHFFFAOYSA-N
XLogP4.16
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.35
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 5-thia-12-azatetracyclo[9.7.0.01,7.013,18]octadeca-3,7,9,11,13,15,17-heptaene 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 5-thia-12-azatetracyclo[9.7.0.01,7.013,18]octadeca-3,7,9,11,13,15,17-heptaene?
The IUPAC name of 5-thia-12-azatetracyclo[9.7.0.01,7.013,18]octadeca-3,7,9,11,13,15,17-heptaene (CID 57370311) is 5-thia-12-azatetracyclo[9.7.0.01,7.013,18]octadeca-3,7,9,11,13,15,17-heptaene.
What is the SMILES notation for 5-thia-12-azatetracyclo[9.7.0.01,7.013,18]octadeca-3,7,9,11,13,15,17-heptaene?
The canonical SMILES for 5-thia-12-azatetracyclo[9.7.0.01,7.013,18]octadeca-3,7,9,11,13,15,17-heptaene is C1=CC2=Nc3ccccc3C23CC=CSCC3=C1.
What is the InChIKey of 5-thia-12-azatetracyclo[9.7.0.01,7.013,18]octadeca-3,7,9,11,13,15,17-heptaene?
The InChIKey is LRTQOYXOVNYBQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NS/c1-2-7-14-13(6-1)16-9-4-10-18-11-12(16)5-3-8-15(16)17-14/h1-8,10H,9,11H2.
What are the key properties of 5-thia-12-azatetracyclo[9.7.0.01,7.013,18]octadeca-3,7,9,11,13,15,17-heptaene?
5-thia-12-azatetracyclo[9.7.0.01,7.013,18]octadeca-3,7,9,11,13,15,17-heptaene has a molecular weight of 251.35 g/mol, XLogP of 4.16, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-thia-12-azatetracyclo[9.7.0.01,7.013,18]octadeca-3,7,9,11,13,15,17-heptaene is sourced from PubChem (CID 57370311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).