2-[(8S)-8-[4-(diethylamino)phenyl]-5,10,12-trioxo-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-naphthalen-2-ylacetamide

C37H31F3N4O4S2 — CID 16635418

About 2-[(8S)-8-[4-(diethylamino)phenyl]-5,10,12-trioxo-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-naphthalen-2-ylacetamide

2-[(8S)-8-[4-(diethylamino)phenyl]-5,10,12-trioxo-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-naphthalen-2-ylacetamide (PubChem CID 16635418) has the molecular formula C37H31F3N4O4S2 and a molecular weight of 716.81 g/mol. Its IUPAC name is 2-[(8S)-8-[4-(diethylamino)phenyl]-5,10,12-trioxo-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-naphthalen-2-ylacetamide.

Molecular Properties

• Compound Name: 2-[(8S)-8-[4-(diethylamino)phenyl]-5,10,12-trioxo-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-naphthalen-2-ylacetamide
• PubChem CID: 16635418
• Molecular Formula: C37H31F3N4O4S2
• Molecular Weight: 716.81 g/mol
• Exact Mass: 716.17
• IUPAC Name: 2-[(8S)-8-[4-(diethylamino)phenyl]-5,10,12-trioxo-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-naphthalen-2-ylacetamide
• SMILES: CCN(CC)c1ccc([C@H]2c3sc(=O)n(CC(=O)Nc4ccc5ccccc5c4)c3SC3C(=O)N(c4cccc(C(F)(F)F)c4)C(=O)C32)cc1
• InChI: InChI=1S/C37H31F3N4O4S2/c1-3-42(4-2)26-16-13-22(14-17-26)29-30-31(34(47)44(33(30)46)27-11-7-10-24(19-27)37(38,39)40)49-35-32(29)50-36(48)43(35)20-28(45)41-25-15-12-21-8-5-6-9-23(21)18-25/h5-19,29-31H,3-4,20H2,1-2H3,(H,41,45)/t29-,30?,31?/m1/s1
• InChIKey: LVZKGRIAOQMUAN-QCKVGYCISA-N
• XLogP: 7.36
• TPSA: 91.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	716.81
LogP ≤ 5	7.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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 2-[(8S)-8-[4-(diethylamino)phenyl]-5,10,12-trioxo-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-naphthalen-2-ylacetamide?

The IUPAC name of 2-[(8S)-8-[4-(diethylamino)phenyl]-5,10,12-trioxo-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-naphthalen-2-ylacetamide (CID 16635418) is 2-[(8S)-8-[4-(diethylamino)phenyl]-5,10,12-trioxo-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-naphthalen-2-ylacetamide.

What is the SMILES notation for 2-[(8S)-8-[4-(diethylamino)phenyl]-5,10,12-trioxo-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-naphthalen-2-ylacetamide?

The canonical SMILES for 2-[(8S)-8-[4-(diethylamino)phenyl]-5,10,12-trioxo-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-naphthalen-2-ylacetamide is CCN(CC)c1ccc([C@H]2c3sc(=O)n(CC(=O)Nc4ccc5ccccc5c4)c3SC3C(=O)N(c4cccc(C(F)(F)F)c4)C(=O)C32)cc1.

What is the InChIKey of 2-[(8S)-8-[4-(diethylamino)phenyl]-5,10,12-trioxo-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-naphthalen-2-ylacetamide?

The InChIKey is LVZKGRIAOQMUAN-QCKVGYCISA-N. The full InChI is InChI=1S/C37H31F3N4O4S2/c1-3-42(4-2)26-16-13-22(14-17-26)29-30-31(34(47)44(33(30)46)27-11-7-10-24(19-27)37(38,39)40)49-35-32(29)50-36(48)43(35)20-28(45)41-25-15-12-21-8-5-6-9-23(21)18-25/h5-19,29-31H,3-4,20H2,1-2H3,(H,41,45)/t29-,30?,31?/m1/s1.

What are the key properties of 2-[(8S)-8-[4-(diethylamino)phenyl]-5,10,12-trioxo-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-naphthalen-2-ylacetamide?

2-[(8S)-8-[4-(diethylamino)phenyl]-5,10,12-trioxo-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-naphthalen-2-ylacetamide has a molecular weight of 716.81 g/mol, XLogP of 7.36, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(8S)-8-[4-(diethylamino)phenyl]-5,10,12-trioxo-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-naphthalen-2-ylacetamide is sourced from PubChem (CID 16635418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).