12-phenyl-11-thia-6-azatricyclo[8.5.0.02,8]pentadeca-1,3,5,7,9,12,14-heptaene

C19H13NS — CID 102074478

IUPAC12-phenyl-11-thia-6-azatricyclo[8.5.0.02,8]pentadeca-1,3,5,7,9,12,14-heptaene
SMILESC1=Cc2c(cc3cncccc2-3)SC(c2ccccc2)=C1
InChIInChI=1S/C19H13NS/c1-2-6-14(7-3-1)18-10-4-8-17-16-9-5-11-20-13-15(16)12-19(17)21-18/h1-13H
InChIKeyMYVOCAAUBZSDQY-UHFFFAOYSA-N
MW287.39 g/mol
LogP5.35
Rot. Bonds1

About 12-phenyl-11-thia-6-azatricyclo[8.5.0.02,8]pentadeca-1,3,5,7,9,12,14-heptaene

12-phenyl-11-thia-6-azatricyclo[8.5.0.02,8]pentadeca-1,3,5,7,9,12,14-heptaene (PubChem CID 102074478) has the molecular formula C19H13NS and a molecular weight of 287.39 g/mol. Its IUPAC name is 12-phenyl-11-thia-6-azatricyclo[8.5.0.02,8]pentadeca-1,3,5,7,9,12,14-heptaene.

Molecular Properties

Compound Name12-phenyl-11-thia-6-azatricyclo[8.5.0.02,8]pentadeca-1,3,5,7,9,12,14-heptaene
PubChem CID102074478
Molecular FormulaC19H13NS
Molecular Weight287.39 g/mol
Exact Mass287.08
IUPAC Name12-phenyl-11-thia-6-azatricyclo[8.5.0.02,8]pentadeca-1,3,5,7,9,12,14-heptaene
SMILESC1=Cc2c(cc3cncccc2-3)SC(c2ccccc2)=C1
InChIInChI=1S/C19H13NS/c1-2-6-14(7-3-1)18-10-4-8-17-16-9-5-11-20-13-15(16)12-19(17)21-18/h1-13H
InChIKeyMYVOCAAUBZSDQY-UHFFFAOYSA-N
XLogP5.35
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500287.39
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 12-phenyl-11-thia-6-azatricyclo[8.5.0.02,8]pentadeca-1,3,5,7,9,12,14-heptaene with MolForge

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Related Compounds

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CID 118860871
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3-phenyl-2-pyridin-3-ylpyridine
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bis(2-pyridin-3-ylphenyl)methanone
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3-(5-pyridin-3-ylnaphthalen-1-yl)pyridine
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benzene;3-[3-[3-(3,5-dipyridin-3-ylphenyl)phenyl]-5-pyridin-3-ylphenyl]pyridine
CID 158338475
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CID 126704951

Frequently Asked Questions

What is the IUPAC name of 12-phenyl-11-thia-6-azatricyclo[8.5.0.02,8]pentadeca-1,3,5,7,9,12,14-heptaene?
The IUPAC name of 12-phenyl-11-thia-6-azatricyclo[8.5.0.02,8]pentadeca-1,3,5,7,9,12,14-heptaene (CID 102074478) is 12-phenyl-11-thia-6-azatricyclo[8.5.0.02,8]pentadeca-1,3,5,7,9,12,14-heptaene.
What is the SMILES notation for 12-phenyl-11-thia-6-azatricyclo[8.5.0.02,8]pentadeca-1,3,5,7,9,12,14-heptaene?
The canonical SMILES for 12-phenyl-11-thia-6-azatricyclo[8.5.0.02,8]pentadeca-1,3,5,7,9,12,14-heptaene is C1=Cc2c(cc3cncccc2-3)SC(c2ccccc2)=C1.
What is the InChIKey of 12-phenyl-11-thia-6-azatricyclo[8.5.0.02,8]pentadeca-1,3,5,7,9,12,14-heptaene?
The InChIKey is MYVOCAAUBZSDQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13NS/c1-2-6-14(7-3-1)18-10-4-8-17-16-9-5-11-20-13-15(16)12-19(17)21-18/h1-13H.
What are the key properties of 12-phenyl-11-thia-6-azatricyclo[8.5.0.02,8]pentadeca-1,3,5,7,9,12,14-heptaene?
12-phenyl-11-thia-6-azatricyclo[8.5.0.02,8]pentadeca-1,3,5,7,9,12,14-heptaene has a molecular weight of 287.39 g/mol, XLogP of 5.35, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 12-phenyl-11-thia-6-azatricyclo[8.5.0.02,8]pentadeca-1,3,5,7,9,12,14-heptaene is sourced from PubChem (CID 102074478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).