6-[5-(furan-2-yl)-3-pyridinyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-11-thione;6-[5-(furan-3-yl)-3-pyridinyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-11-thione;6-[5-(1,3-oxazol-4-yl)-3-pyridinyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-11-thione;6-[5-(1,3-thiazol-4-yl)-3-pyridinyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-11-thione;6-(5-thiophen-2-yl-3-pyridinyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-11-thione;6-(5-thiophen-3-yl-3-pyridinyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-11-thione

C118H94N14O3S9 — CID 158458164

About 6-[5-(furan-2-yl)-3-pyridinyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-11-thione;6-[5-(furan-3-yl)-3-pyridinyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-11-thione;6-[5-(1,3-oxazol-4-yl)-3-pyridinyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-11-thione;6-[5-(1,3-thiazol-4-yl)-3-pyridinyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-11-thione;6-(5-thiophen-2-yl-3-pyridinyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-11-thione;6-(5-thiophen-3-yl-3-pyridinyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-11-thione

6-[5-(furan-2-yl)-3-pyridinyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-11-thione;6-[5-(furan-3-yl)-3-pyridinyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-11-thione;6-[5-(1,3-oxazol-4-yl)-3-pyridinyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-11-thione;6-[5-(1,3-thiazol-4-yl)-3-pyridinyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-11-thione;6-(5-thiophen-2-yl-3-pyridinyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-11-thione;6-(5-thiophen-3-yl-3-pyridinyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-11-thione (PubChem CID 158458164) has the molecular formula C118H94N14O3S9 and a molecular weight of 2044.75 g/mol. Its IUPAC name is 6-[5-(furan-2-yl)-3-pyridinyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-11-thione;6-[5-(furan-3-yl)-3-pyridinyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-11-thione;6-[5-(1,3-oxazol-4-yl)-3-pyridinyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-11-thione;6-[5-(1,3-thiazol-4-yl)-3-pyridinyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-11-thione;6-(5-thiophen-2-yl-3-pyridinyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-11-thione;6-(5-thiophen-3-yl-3-pyridinyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-11-thione.

Molecular Properties

• Compound Name: 6-[5-(furan-2-yl)-3-pyridinyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-11-thione;6-[5-(furan-3-yl)-3-pyridinyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-11-thione;6-[5-(1,3-oxazol-4-yl)-3-pyridinyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-11-thione;6-[5-(1,3-thiazol-4-yl)-3-pyridinyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-11-thione;6-(5-thiophen-2-yl-3-pyridinyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-11-thione;6-(5-thiophen-3-yl-3-pyridinyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-11-thione
• PubChem CID: 158458164
• Molecular Formula: C118H94N14O3S9
• Molecular Weight: 2044.75 g/mol
• Exact Mass: 2042.51
• IUPAC Name: 6-[5-(furan-2-yl)-3-pyridinyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-11-thione;6-[5-(furan-3-yl)-3-pyridinyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-11-thione;6-[5-(1,3-oxazol-4-yl)-3-pyridinyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-11-thione;6-[5-(1,3-thiazol-4-yl)-3-pyridinyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-11-thione;6-(5-thiophen-2-yl-3-pyridinyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-11-thione;6-(5-thiophen-3-yl-3-pyridinyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-11-thione
• SMILES: S=C1CCc2cc(-c3cncc(-c4ccco4)c3)cc3c2N1CC3.S=C1CCc2cc(-c3cncc(-c4cccs4)c3)cc3c2N1CC3.S=C1CCc2cc(-c3cncc(-c4ccoc4)c3)cc3c2N1CC3.S=C1CCc2cc(-c3cncc(-c4ccsc4)c3)cc3c2N1CC3.S=C1CCc2cc(-c3cncc(-c4cocn4)c3)cc3c2N1CC3.S=C1CCc2cc(-c3cncc(-c4cscn4)c3)cc3c2N1CC3
• InChI: InChI=1S/2C20H16N2OS.2C20H16N2S2.C19H15N3OS.C19H15N3S2/c24-19-2-1-13-7-16(8-14-3-5-22(19)20(13)14)18-9-17(10-21-11-18)15-4-6-23-12-15;24-19-4-3-13-8-15(9-14-5-6-22(19)20(13)14)16-10-17(12-21-11-16)18-2-1-7-23-18;23-19-2-1-13-7-16(8-14-3-5-22(19)20(13)14)18-9-17(10-21-11-18)15-4-6-24-12-15;23-19-4-3-13-8-15(9-14-5-6-22(19)20(13)14)16-10-17(12-21-11-16)18-2-1-7-24-18;24-18-2-1-12-5-14(6-13-3-4-22(18)19(12)13)15-7-16(9-20-8-15)17-10-23-11-21-17;23-18-2-1-12-5-14(6-13-3-4-22(18)19(12)13)15-7-16(9-20-8-15)17-10-24-11-21-17/h4,6-12H,1-3,5H2;1-2,7-12H,3-6H2;4,6-12H,1-3,5H2;1-2,7-12H,3-6H2;2*5-11H,1-4H2
• InChIKey: HEVDUUZJHDELER-UHFFFAOYSA-N
• XLogP: 28.06
• TPSA: 161.98 Ų
• H-Bond Acceptors: 20
• Rotatable Bonds: 12
• Heavy Atoms: 144
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2044.75
LogP ≤ 5	28.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[5-(furan-2-yl)-3-pyridinyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-11-thione;6-[5-(furan-3-yl)-3-pyridinyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-11-thione;6-[5-(1,3-oxazol-4-yl)-3-pyridinyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-11-thione;6-[5-(1,3-thiazol-4-yl)-3-pyridinyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-11-thione;6-(5-thiophen-2-yl-3-pyridinyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-11-thione;6-(5-thiophen-3-yl-3-pyridinyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-11-thione?

The IUPAC name of 6-[5-(furan-2-yl)-3-pyridinyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-11-thione;6-[5-(furan-3-yl)-3-pyridinyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-11-thione;6-[5-(1,3-oxazol-4-yl)-3-pyridinyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-11-thione;6-[5-(1,3-thiazol-4-yl)-3-pyridinyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-11-thione;6-(5-thiophen-2-yl-3-pyridinyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-11-thione;6-(5-thiophen-3-yl-3-pyridinyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-11-thione (CID 158458164) is 6-[5-(furan-2-yl)-3-pyridinyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-11-thione;6-[5-(furan-3-yl)-3-pyridinyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-11-thione;6-[5-(1,3-oxazol-4-yl)-3-pyridinyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-11-thione;6-[5-(1,3-thiazol-4-yl)-3-pyridinyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-11-thione;6-(5-thiophen-2-yl-3-pyridinyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-11-thione;6-(5-thiophen-3-yl-3-pyridinyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-11-thione.

What is the SMILES notation for 6-[5-(furan-2-yl)-3-pyridinyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-11-thione;6-[5-(furan-3-yl)-3-pyridinyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-11-thione;6-[5-(1,3-oxazol-4-yl)-3-pyridinyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-11-thione;6-[5-(1,3-thiazol-4-yl)-3-pyridinyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-11-thione;6-(5-thiophen-2-yl-3-pyridinyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-11-thione;6-(5-thiophen-3-yl-3-pyridinyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-11-thione?

The canonical SMILES for 6-[5-(furan-2-yl)-3-pyridinyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-11-thione;6-[5-(furan-3-yl)-3-pyridinyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-11-thione;6-[5-(1,3-oxazol-4-yl)-3-pyridinyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-11-thione;6-[5-(1,3-thiazol-4-yl)-3-pyridinyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-11-thione;6-(5-thiophen-2-yl-3-pyridinyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-11-thione;6-(5-thiophen-3-yl-3-pyridinyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-11-thione is S=C1CCc2cc(-c3cncc(-c4ccco4)c3)cc3c2N1CC3.S=C1CCc2cc(-c3cncc(-c4cccs4)c3)cc3c2N1CC3.S=C1CCc2cc(-c3cncc(-c4ccoc4)c3)cc3c2N1CC3.S=C1CCc2cc(-c3cncc(-c4ccsc4)c3)cc3c2N1CC3.S=C1CCc2cc(-c3cncc(-c4cocn4)c3)cc3c2N1CC3.S=C1CCc2cc(-c3cncc(-c4cscn4)c3)cc3c2N1CC3.

What is the InChIKey of 6-[5-(furan-2-yl)-3-pyridinyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-11-thione;6-[5-(furan-3-yl)-3-pyridinyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-11-thione;6-[5-(1,3-oxazol-4-yl)-3-pyridinyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-11-thione;6-[5-(1,3-thiazol-4-yl)-3-pyridinyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-11-thione;6-(5-thiophen-2-yl-3-pyridinyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-11-thione;6-(5-thiophen-3-yl-3-pyridinyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-11-thione?

The InChIKey is HEVDUUZJHDELER-UHFFFAOYSA-N. The full InChI is InChI=1S/2C20H16N2OS.2C20H16N2S2.C19H15N3OS.C19H15N3S2/c24-19-2-1-13-7-16(8-14-3-5-22(19)20(13)14)18-9-17(10-21-11-18)15-4-6-23-12-15;24-19-4-3-13-8-15(9-14-5-6-22(19)20(13)14)16-10-17(12-21-11-16)18-2-1-7-23-18;23-19-2-1-13-7-16(8-14-3-5-22(19)20(13)14)18-9-17(10-21-11-18)15-4-6-24-12-15;23-19-4-3-13-8-15(9-14-5-6-22(19)20(13)14)16-10-17(12-21-11-16)18-2-1-7-24-18;24-18-2-1-12-5-14(6-13-3-4-22(18)19(12)13)15-7-16(9-20-8-15)17-10-23-11-21-17;23-18-2-1-12-5-14(6-13-3-4-22(18)19(12)13)15-7-16(9-20-8-15)17-10-24-11-21-17/h4,6-12H,1-3,5H2;1-2,7-12H,3-6H2;4,6-12H,1-3,5H2;1-2,7-12H,3-6H2;2*5-11H,1-4H2.

What are the key properties of 6-[5-(furan-2-yl)-3-pyridinyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-11-thione;6-[5-(furan-3-yl)-3-pyridinyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-11-thione;6-[5-(1,3-oxazol-4-yl)-3-pyridinyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-11-thione;6-[5-(1,3-thiazol-4-yl)-3-pyridinyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-11-thione;6-(5-thiophen-2-yl-3-pyridinyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-11-thione;6-(5-thiophen-3-yl-3-pyridinyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-11-thione?

6-[5-(furan-2-yl)-3-pyridinyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-11-thione;6-[5-(furan-3-yl)-3-pyridinyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-11-thione;6-[5-(1,3-oxazol-4-yl)-3-pyridinyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-11-thione;6-[5-(1,3-thiazol-4-yl)-3-pyridinyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-11-thione;6-(5-thiophen-2-yl-3-pyridinyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-11-thione;6-(5-thiophen-3-yl-3-pyridinyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-11-thione has a molecular weight of 2044.75 g/mol, XLogP of 28.06, 12 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[5-(furan-2-yl)-3-pyridinyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-11-thione;6-[5-(furan-3-yl)-3-pyridinyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-11-thione;6-[5-(1,3-oxazol-4-yl)-3-pyridinyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-11-thione;6-[5-(1,3-thiazol-4-yl)-3-pyridinyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-11-thione;6-(5-thiophen-2-yl-3-pyridinyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-11-thione;6-(5-thiophen-3-yl-3-pyridinyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-11-thione is sourced from PubChem (CID 158458164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).