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

C22H15F3N2O3S3 — CID 18865978

About 8-(4-methoxyphenyl)-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-(4-methoxyphenyl)-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 18865978) has the molecular formula C22H15F3N2O3S3 and a molecular weight of 508.57 g/mol. Its IUPAC name is 8-(4-methoxyphenyl)-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-(4-methoxyphenyl)-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: 18865978
• Molecular Formula: C22H15F3N2O3S3
• Molecular Weight: 508.57 g/mol
• Exact Mass: 508.02
• IUPAC Name: 8-(4-methoxyphenyl)-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: COc1ccc(C2c3sc(=S)[nH]c3SC3C(=O)N(c4cccc(C(F)(F)F)c4)C(=O)C32)cc1
• InChI: InChI=1S/C22H15F3N2O3S3/c1-30-13-7-5-10(6-8-13)14-15-17(32-18-16(14)33-21(31)26-18)20(29)27(19(15)28)12-4-2-3-11(9-12)22(23,24)25/h2-9,14-15,17H,1H3,(H,26,31)
• InChIKey: YNTFCPMCJWMOAL-UHFFFAOYSA-N
• XLogP: 5.63
• TPSA: 62.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.57
LogP ≤ 5	5.63
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-(4-methoxyphenyl)-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-(4-methoxyphenyl)-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 18865978) is 8-(4-methoxyphenyl)-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-(4-methoxyphenyl)-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-(4-methoxyphenyl)-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 COc1ccc(C2c3sc(=S)[nH]c3SC3C(=O)N(c4cccc(C(F)(F)F)c4)C(=O)C32)cc1.

What is the InChIKey of 8-(4-methoxyphenyl)-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 YNTFCPMCJWMOAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F3N2O3S3/c1-30-13-7-5-10(6-8-13)14-15-17(32-18-16(14)33-21(31)26-18)20(29)27(19(15)28)12-4-2-3-11(9-12)22(23,24)25/h2-9,14-15,17H,1H3,(H,26,31).

What are the key properties of 8-(4-methoxyphenyl)-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-(4-methoxyphenyl)-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 508.57 g/mol, XLogP of 5.63, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(4-methoxyphenyl)-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 18865978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).