(8S)-8-[4-(dimethylamino)phenyl]-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione

C23H18F3N3O3S2 — CID 78578628

About (8S)-8-[4-(dimethylamino)phenyl]-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione

(8S)-8-[4-(dimethylamino)phenyl]-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione (PubChem CID 78578628) has the molecular formula C23H18F3N3O3S2 and a molecular weight of 505.54 g/mol. Its IUPAC name is (8S)-8-[4-(dimethylamino)phenyl]-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione.

Molecular Properties

• Compound Name: (8S)-8-[4-(dimethylamino)phenyl]-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
• PubChem CID: 78578628
• Molecular Formula: C23H18F3N3O3S2
• Molecular Weight: 505.54 g/mol
• Exact Mass: 505.07
• IUPAC Name: (8S)-8-[4-(dimethylamino)phenyl]-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
• SMILES: CN(C)c1ccc([C@H]2c3sc(=O)[nH]c3SC3C(=O)N(c4ccccc4C(F)(F)F)C(=O)C32)cc1
• InChI: InChI=1S/C23H18F3N3O3S2/c1-28(2)12-9-7-11(8-10-12)15-16-18(33-19-17(15)34-22(32)27-19)21(31)29(20(16)30)14-6-4-3-5-13(14)23(24,25)26/h3-10,15-16,18H,1-2H3,(H,27,32)/t15-,16?,18?/m1/s1
• InChIKey: DEOBTRPTQQMRSA-KLHKWILBSA-N
• XLogP: 4.32
• TPSA: 73.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.54
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'thiaz_ene_E(8)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (8S)-8-[4-(dimethylamino)phenyl]-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione (CID 78578628) is (8S)-8-[4-(dimethylamino)phenyl]-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione.

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

The canonical SMILES for (8S)-8-[4-(dimethylamino)phenyl]-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione is CN(C)c1ccc([C@H]2c3sc(=O)[nH]c3SC3C(=O)N(c4ccccc4C(F)(F)F)C(=O)C32)cc1.

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

The InChIKey is DEOBTRPTQQMRSA-KLHKWILBSA-N. The full InChI is InChI=1S/C23H18F3N3O3S2/c1-28(2)12-9-7-11(8-10-12)15-16-18(33-19-17(15)34-22(32)27-19)21(31)29(20(16)30)14-6-4-3-5-13(14)23(24,25)26/h3-10,15-16,18H,1-2H3,(H,27,32)/t15-,16?,18?/m1/s1.

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

(8S)-8-[4-(dimethylamino)phenyl]-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione has a molecular weight of 505.54 g/mol, XLogP of 4.32, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (8S)-8-[4-(dimethylamino)phenyl]-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione is sourced from PubChem (CID 78578628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).