8-thia-12-azatetracyclo[9.7.0.02,7.013,18]octadeca-1(11),2,4,6,9,13,15,17-octaene

C16H11NS — CID 22356010

IUPAC8-thia-12-azatetracyclo[9.7.0.02,7.013,18]octadeca-1(11),2,4,6,9,13,15,17-octaene
SMILESC1=Cc2[nH]c3ccccc3c2-c2ccccc2S1
InChIInChI=1S/C16H11NS/c1-3-7-13-11(5-1)16-12-6-2-4-8-15(12)18-10-9-14(16)17-13/h1-10,17H
InChIKeyFZOOREMBWCYFOY-UHFFFAOYSA-N
MW249.34 g/mol
LogP4.91
Rot. Bonds

About 8-thia-12-azatetracyclo[9.7.0.02,7.013,18]octadeca-1(11),2,4,6,9,13,15,17-octaene

8-thia-12-azatetracyclo[9.7.0.02,7.013,18]octadeca-1(11),2,4,6,9,13,15,17-octaene (PubChem CID 22356010) has the molecular formula C16H11NS and a molecular weight of 249.34 g/mol. Its IUPAC name is 8-thia-12-azatetracyclo[9.7.0.02,7.013,18]octadeca-1(11),2,4,6,9,13,15,17-octaene.

Molecular Properties

Compound Name8-thia-12-azatetracyclo[9.7.0.02,7.013,18]octadeca-1(11),2,4,6,9,13,15,17-octaene
PubChem CID22356010
Molecular FormulaC16H11NS
Molecular Weight249.34 g/mol
Exact Mass249.06
IUPAC Name8-thia-12-azatetracyclo[9.7.0.02,7.013,18]octadeca-1(11),2,4,6,9,13,15,17-octaene
SMILESC1=Cc2[nH]c3ccccc3c2-c2ccccc2S1
InChIInChI=1S/C16H11NS/c1-3-7-13-11(5-1)16-12-6-2-4-8-15(12)18-10-9-14(16)17-13/h1-10,17H
InChIKeyFZOOREMBWCYFOY-UHFFFAOYSA-N
XLogP4.91
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.34
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 8-thia-12-azatetracyclo[9.7.0.02,7.013,18]octadeca-1(11),2,4,6,9,13,15,17-octaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-thia-12-azatetracyclo[9.7.0.02,7.013,18]octadeca-1(11),2,4,6,9,13,15,17-octaene?
The IUPAC name of 8-thia-12-azatetracyclo[9.7.0.02,7.013,18]octadeca-1(11),2,4,6,9,13,15,17-octaene (CID 22356010) is 8-thia-12-azatetracyclo[9.7.0.02,7.013,18]octadeca-1(11),2,4,6,9,13,15,17-octaene.
What is the SMILES notation for 8-thia-12-azatetracyclo[9.7.0.02,7.013,18]octadeca-1(11),2,4,6,9,13,15,17-octaene?
The canonical SMILES for 8-thia-12-azatetracyclo[9.7.0.02,7.013,18]octadeca-1(11),2,4,6,9,13,15,17-octaene is C1=Cc2[nH]c3ccccc3c2-c2ccccc2S1.
What is the InChIKey of 8-thia-12-azatetracyclo[9.7.0.02,7.013,18]octadeca-1(11),2,4,6,9,13,15,17-octaene?
The InChIKey is FZOOREMBWCYFOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11NS/c1-3-7-13-11(5-1)16-12-6-2-4-8-15(12)18-10-9-14(16)17-13/h1-10,17H.
What are the key properties of 8-thia-12-azatetracyclo[9.7.0.02,7.013,18]octadeca-1(11),2,4,6,9,13,15,17-octaene?
8-thia-12-azatetracyclo[9.7.0.02,7.013,18]octadeca-1(11),2,4,6,9,13,15,17-octaene has a molecular weight of 249.34 g/mol, XLogP of 4.91, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 8-thia-12-azatetracyclo[9.7.0.02,7.013,18]octadeca-1(11),2,4,6,9,13,15,17-octaene is sourced from PubChem (CID 22356010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).