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

C31H24F3N3O6S2 — CID 16635765

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

2-[(8S)-8-(3,4-dimethoxyphenyl)-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-[3-(trifluoromethyl)phenyl]acetamide (PubChem CID 16635765) has the molecular formula C31H24F3N3O6S2 and a molecular weight of 655.68 g/mol. Its IUPAC name is 2-[(8S)-8-(3,4-dimethoxyphenyl)-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-[3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

• Compound Name: 2-[(8S)-8-(3,4-dimethoxyphenyl)-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
• PubChem CID: 16635765
• Molecular Formula: C31H24F3N3O6S2
• Molecular Weight: 655.68 g/mol
• Exact Mass: 655.11
• IUPAC Name: 2-[(8S)-8-(3,4-dimethoxyphenyl)-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
• SMILES: COc1ccc([C@H]2c3sc(=O)n(CC(=O)Nc4cccc(C(F)(F)F)c4)c3SC3C(=O)N(c4ccccc4)C(=O)C32)cc1OC
• InChI: InChI=1S/C31H24F3N3O6S2/c1-42-20-12-11-16(13-21(20)43-2)23-24-25(28(40)37(27(24)39)19-9-4-3-5-10-19)44-29-26(23)45-30(41)36(29)15-22(38)35-18-8-6-7-17(14-18)31(32,33)34/h3-14,23-25H,15H2,1-2H3,(H,35,38)/t23-,24?,25?/m1/s1
• InChIKey: YIMOTNSQAXVXMT-CZUALIRWSA-N
• XLogP: 5.38
• TPSA: 106.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.68
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'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-(3,4-dimethoxyphenyl)-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-[3-(trifluoromethyl)phenyl]acetamide?

The IUPAC name of 2-[(8S)-8-(3,4-dimethoxyphenyl)-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-[3-(trifluoromethyl)phenyl]acetamide (CID 16635765) is 2-[(8S)-8-(3,4-dimethoxyphenyl)-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-[3-(trifluoromethyl)phenyl]acetamide.

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

The canonical SMILES for 2-[(8S)-8-(3,4-dimethoxyphenyl)-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-[3-(trifluoromethyl)phenyl]acetamide is COc1ccc([C@H]2c3sc(=O)n(CC(=O)Nc4cccc(C(F)(F)F)c4)c3SC3C(=O)N(c4ccccc4)C(=O)C32)cc1OC.

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

The InChIKey is YIMOTNSQAXVXMT-CZUALIRWSA-N. The full InChI is InChI=1S/C31H24F3N3O6S2/c1-42-20-12-11-16(13-21(20)43-2)23-24-25(28(40)37(27(24)39)19-9-4-3-5-10-19)44-29-26(23)45-30(41)36(29)15-22(38)35-18-8-6-7-17(14-18)31(32,33)34/h3-14,23-25H,15H2,1-2H3,(H,35,38)/t23-,24?,25?/m1/s1.

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

2-[(8S)-8-(3,4-dimethoxyphenyl)-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-[3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 655.68 g/mol, XLogP of 5.38, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(8S)-8-(3,4-dimethoxyphenyl)-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-[3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 16635765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).