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

C34H26BrN3O6S2 — CID 16634775

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

2-[(8S)-11-(4-bromophenyl)-8-(3,4-dimethoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-naphthalen-2-ylacetamide (PubChem CID 16634775) has the molecular formula C34H26BrN3O6S2 and a molecular weight of 716.64 g/mol. Its IUPAC name is 2-[(8S)-11-(4-bromophenyl)-8-(3,4-dimethoxyphenyl)-5,10,12-trioxo-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)-11-(4-bromophenyl)-8-(3,4-dimethoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-naphthalen-2-ylacetamide
• PubChem CID: 16634775
• Molecular Formula: C34H26BrN3O6S2
• Molecular Weight: 716.64 g/mol
• Exact Mass: 715.04
• IUPAC Name: 2-[(8S)-11-(4-bromophenyl)-8-(3,4-dimethoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-naphthalen-2-ylacetamide
• SMILES: COc1ccc([C@H]2c3sc(=O)n(CC(=O)Nc4ccc5ccccc5c4)c3SC3C(=O)N(c4ccc(Br)cc4)C(=O)C32)cc1OC
• InChI: InChI=1S/C34H26BrN3O6S2/c1-43-24-14-8-20(16-25(24)44-2)27-28-29(32(41)38(31(28)40)23-12-9-21(35)10-13-23)45-33-30(27)46-34(42)37(33)17-26(39)36-22-11-7-18-5-3-4-6-19(18)15-22/h3-16,27-29H,17H2,1-2H3,(H,36,39)/t27-,28?,29?/m1/s1
• InChIKey: VTPSAZZHLVHFGC-JMYZALGVSA-N
• XLogP: 6.28
• TPSA: 106.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	716.64
LogP ≤ 5	6.28
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)-11-(4-bromophenyl)-8-(3,4-dimethoxyphenyl)-5,10,12-trioxo-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)-11-(4-bromophenyl)-8-(3,4-dimethoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-naphthalen-2-ylacetamide (CID 16634775) is 2-[(8S)-11-(4-bromophenyl)-8-(3,4-dimethoxyphenyl)-5,10,12-trioxo-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)-11-(4-bromophenyl)-8-(3,4-dimethoxyphenyl)-5,10,12-trioxo-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)-11-(4-bromophenyl)-8-(3,4-dimethoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-naphthalen-2-ylacetamide is COc1ccc([C@H]2c3sc(=O)n(CC(=O)Nc4ccc5ccccc5c4)c3SC3C(=O)N(c4ccc(Br)cc4)C(=O)C32)cc1OC.

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

The InChIKey is VTPSAZZHLVHFGC-JMYZALGVSA-N. The full InChI is InChI=1S/C34H26BrN3O6S2/c1-43-24-14-8-20(16-25(24)44-2)27-28-29(32(41)38(31(28)40)23-12-9-21(35)10-13-23)45-33-30(27)46-34(42)37(33)17-26(39)36-22-11-7-18-5-3-4-6-19(18)15-22/h3-16,27-29H,17H2,1-2H3,(H,36,39)/t27-,28?,29?/m1/s1.

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

2-[(8S)-11-(4-bromophenyl)-8-(3,4-dimethoxyphenyl)-5,10,12-trioxo-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 716.64 g/mol, XLogP of 6.28, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(8S)-11-(4-bromophenyl)-8-(3,4-dimethoxyphenyl)-5,10,12-trioxo-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 16634775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).