8-pyridin-3-yl-5-sulfanylidene-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-10,12-dione

C20H12F3N3O2S3 — CID 18865981

About 8-pyridin-3-yl-5-sulfanylidene-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-10,12-dione

8-pyridin-3-yl-5-sulfanylidene-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-10,12-dione (PubChem CID 18865981) has the molecular formula C20H12F3N3O2S3 and a molecular weight of 479.53 g/mol. Its IUPAC name is 8-pyridin-3-yl-5-sulfanylidene-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-10,12-dione.

Molecular Properties

• Compound Name: 8-pyridin-3-yl-5-sulfanylidene-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-10,12-dione
• PubChem CID: 18865981
• Molecular Formula: C20H12F3N3O2S3
• Molecular Weight: 479.53 g/mol
• Exact Mass: 479.00
• IUPAC Name: 8-pyridin-3-yl-5-sulfanylidene-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-10,12-dione
• SMILES: O=C1C2Sc3[nH]c(=S)sc3C(c3cccnc3)C2C(=O)N1c1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C20H12F3N3O2S3/c21-20(22,23)10-4-1-5-11(7-10)26-17(27)13-12(9-3-2-6-24-8-9)14-16(25-19(29)31-14)30-15(13)18(26)28/h1-8,12-13,15H,(H,25,29)
• InChIKey: MWDRHMACLILQGX-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 66.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.53
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-pyridin-3-yl-5-sulfanylidene-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-10,12-dione?

The IUPAC name of 8-pyridin-3-yl-5-sulfanylidene-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-10,12-dione (CID 18865981) is 8-pyridin-3-yl-5-sulfanylidene-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-10,12-dione.

What is the SMILES notation for 8-pyridin-3-yl-5-sulfanylidene-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-10,12-dione?

The canonical SMILES for 8-pyridin-3-yl-5-sulfanylidene-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-10,12-dione is O=C1C2Sc3[nH]c(=S)sc3C(c3cccnc3)C2C(=O)N1c1cccc(C(F)(F)F)c1.

What is the InChIKey of 8-pyridin-3-yl-5-sulfanylidene-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-10,12-dione?

The InChIKey is MWDRHMACLILQGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12F3N3O2S3/c21-20(22,23)10-4-1-5-11(7-10)26-17(27)13-12(9-3-2-6-24-8-9)14-16(25-19(29)31-14)30-15(13)18(26)28/h1-8,12-13,15H,(H,25,29).

What are the key properties of 8-pyridin-3-yl-5-sulfanylidene-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-10,12-dione?

8-pyridin-3-yl-5-sulfanylidene-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-10,12-dione has a molecular weight of 479.53 g/mol, XLogP of 5.02, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8-pyridin-3-yl-5-sulfanylidene-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-10,12-dione is sourced from PubChem (CID 18865981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).