3-thia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1,4,7,9,11,13,15,17-octaene

C16H11NS — CID 87800803

IUPAC3-thia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1,4,7,9,11,13,15,17-octaene
SMILESC1=NC2C(=c3ccccc3=Cc3ccccc32)S1
InChIInChI=1S/C16H11NS/c1-3-7-13-11(5-1)9-12-6-2-4-8-14(12)16-15(13)17-10-18-16/h1-10,15H
InChIKeyVZYCTCFMCLNYQZ-UHFFFAOYSA-N
MW249.34 g/mol
LogP2.45
Rot. Bonds

About 3-thia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1,4,7,9,11,13,15,17-octaene

3-thia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1,4,7,9,11,13,15,17-octaene (PubChem CID 87800803) has the molecular formula C16H11NS and a molecular weight of 249.34 g/mol. Its IUPAC name is 3-thia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1,4,7,9,11,13,15,17-octaene.

Molecular Properties

Compound Name3-thia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1,4,7,9,11,13,15,17-octaene
PubChem CID87800803
Molecular FormulaC16H11NS
Molecular Weight249.34 g/mol
Exact Mass249.06
IUPAC Name3-thia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1,4,7,9,11,13,15,17-octaene
SMILESC1=NC2C(=c3ccccc3=Cc3ccccc32)S1
InChIInChI=1S/C16H11NS/c1-3-7-13-11(5-1)9-12-6-2-4-8-14(12)16-15(13)17-10-18-16/h1-10,15H
InChIKeyVZYCTCFMCLNYQZ-UHFFFAOYSA-N
XLogP2.45
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.34
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-thia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1,4,7,9,11,13,15,17-octaene?
The IUPAC name of 3-thia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1,4,7,9,11,13,15,17-octaene (CID 87800803) is 3-thia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1,4,7,9,11,13,15,17-octaene.
What is the SMILES notation for 3-thia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1,4,7,9,11,13,15,17-octaene?
The canonical SMILES for 3-thia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1,4,7,9,11,13,15,17-octaene is C1=NC2C(=c3ccccc3=Cc3ccccc32)S1.
What is the InChIKey of 3-thia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1,4,7,9,11,13,15,17-octaene?
The InChIKey is VZYCTCFMCLNYQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11NS/c1-3-7-13-11(5-1)9-12-6-2-4-8-14(12)16-15(13)17-10-18-16/h1-10,15H.
What are the key properties of 3-thia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1,4,7,9,11,13,15,17-octaene?
3-thia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1,4,7,9,11,13,15,17-octaene has a molecular weight of 249.34 g/mol, XLogP of 2.45, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-thia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1,4,7,9,11,13,15,17-octaene is sourced from PubChem (CID 87800803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).