5-thia-8-azatetracyclo[13.4.0.02,6.09,14]nonadeca-1(19),2(6),3,9,11,13,15,17-octaene

C17H13NS — CID 162419185

IUPAC5-thia-8-azatetracyclo[13.4.0.02,6.09,14]nonadeca-1(19),2(6),3,9,11,13,15,17-octaene
SMILESc1ccc2c(c1)NCc1sccc1-c1ccccc1-2
InChIInChI=1S/C17H13NS/c1-2-6-13-12(5-1)14-7-3-4-8-16(14)18-11-17-15(13)9-10-19-17/h1-10,18H,11H2
InChIKeyLMVBUCKKZYKVGR-UHFFFAOYSA-N
MW263.37 g/mol
LogP5.01
Rot. Bonds

About 5-thia-8-azatetracyclo[13.4.0.02,6.09,14]nonadeca-1(19),2(6),3,9,11,13,15,17-octaene

5-thia-8-azatetracyclo[13.4.0.02,6.09,14]nonadeca-1(19),2(6),3,9,11,13,15,17-octaene (PubChem CID 162419185) has the molecular formula C17H13NS and a molecular weight of 263.37 g/mol. Its IUPAC name is 5-thia-8-azatetracyclo[13.4.0.02,6.09,14]nonadeca-1(19),2(6),3,9,11,13,15,17-octaene.

Molecular Properties

Compound Name5-thia-8-azatetracyclo[13.4.0.02,6.09,14]nonadeca-1(19),2(6),3,9,11,13,15,17-octaene
PubChem CID162419185
Molecular FormulaC17H13NS
Molecular Weight263.37 g/mol
Exact Mass263.08
IUPAC Name5-thia-8-azatetracyclo[13.4.0.02,6.09,14]nonadeca-1(19),2(6),3,9,11,13,15,17-octaene
SMILESc1ccc2c(c1)NCc1sccc1-c1ccccc1-2
InChIInChI=1S/C17H13NS/c1-2-6-13-12(5-1)14-7-3-4-8-16(14)18-11-17-15(13)9-10-19-17/h1-10,18H,11H2
InChIKeyLMVBUCKKZYKVGR-UHFFFAOYSA-N
XLogP5.01
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500263.37
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-thia-8-azatetracyclo[13.4.0.02,6.09,14]nonadeca-1(19),2(6),3,9,11,13,15,17-octaene?
The IUPAC name of 5-thia-8-azatetracyclo[13.4.0.02,6.09,14]nonadeca-1(19),2(6),3,9,11,13,15,17-octaene (CID 162419185) is 5-thia-8-azatetracyclo[13.4.0.02,6.09,14]nonadeca-1(19),2(6),3,9,11,13,15,17-octaene.
What is the SMILES notation for 5-thia-8-azatetracyclo[13.4.0.02,6.09,14]nonadeca-1(19),2(6),3,9,11,13,15,17-octaene?
The canonical SMILES for 5-thia-8-azatetracyclo[13.4.0.02,6.09,14]nonadeca-1(19),2(6),3,9,11,13,15,17-octaene is c1ccc2c(c1)NCc1sccc1-c1ccccc1-2.
What is the InChIKey of 5-thia-8-azatetracyclo[13.4.0.02,6.09,14]nonadeca-1(19),2(6),3,9,11,13,15,17-octaene?
The InChIKey is LMVBUCKKZYKVGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13NS/c1-2-6-13-12(5-1)14-7-3-4-8-16(14)18-11-17-15(13)9-10-19-17/h1-10,18H,11H2.
What are the key properties of 5-thia-8-azatetracyclo[13.4.0.02,6.09,14]nonadeca-1(19),2(6),3,9,11,13,15,17-octaene?
5-thia-8-azatetracyclo[13.4.0.02,6.09,14]nonadeca-1(19),2(6),3,9,11,13,15,17-octaene has a molecular weight of 263.37 g/mol, XLogP of 5.01, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-thia-8-azatetracyclo[13.4.0.02,6.09,14]nonadeca-1(19),2(6),3,9,11,13,15,17-octaene is sourced from PubChem (CID 162419185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).