2-[4-bromo-2-[(1R,8R,9R)-11-(4-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-naphthalen-1-ylacetamide

C33H24BrN3O6S2 — CID 19254811

About 2-[4-bromo-2-[(1R,8R,9R)-11-(4-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-naphthalen-1-ylacetamide

2-[4-bromo-2-[(1R,8R,9R)-11-(4-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-naphthalen-1-ylacetamide (PubChem CID 19254811) has the molecular formula C33H24BrN3O6S2 and a molecular weight of 702.61 g/mol. Its IUPAC name is 2-[4-bromo-2-[(1R,8R,9R)-11-(4-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-naphthalen-1-ylacetamide.

Molecular Properties

• Compound Name: 2-[4-bromo-2-[(1R,8R,9R)-11-(4-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-naphthalen-1-ylacetamide
• PubChem CID: 19254811
• Molecular Formula: C33H24BrN3O6S2
• Molecular Weight: 702.61 g/mol
• Exact Mass: 701.03
• IUPAC Name: 2-[4-bromo-2-[(1R,8R,9R)-11-(4-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-naphthalen-1-ylacetamide
• SMILES: COc1ccc(N2C(=O)[C@H]3[C@H](c4cc(Br)ccc4OCC(=O)Nc4cccc5ccccc45)c4sc(=O)[nH]c4S[C@H]3C2=O)cc1
• InChI: InChI=1S/C33H24BrN3O6S2/c1-42-20-12-10-19(11-13-20)37-31(39)27-26(28-30(36-33(41)45-28)44-29(27)32(37)40)22-15-18(34)9-14-24(22)43-16-25(38)35-23-8-4-6-17-5-2-3-7-21(17)23/h2-15,26-27,29H,16H2,1H3,(H,35,38)(H,36,41)/t26-,27-,29+/m0/s1
• InChIKey: WINGWHDNJDKLSM-HPUNYJORSA-N
• XLogP: 6.17
• TPSA: 117.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	702.61
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-[4-bromo-2-[(1R,8R,9R)-11-(4-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-naphthalen-1-ylacetamide?

The IUPAC name of 2-[4-bromo-2-[(1R,8R,9R)-11-(4-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-naphthalen-1-ylacetamide (CID 19254811) is 2-[4-bromo-2-[(1R,8R,9R)-11-(4-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-naphthalen-1-ylacetamide.

What is the SMILES notation for 2-[4-bromo-2-[(1R,8R,9R)-11-(4-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-naphthalen-1-ylacetamide?

The canonical SMILES for 2-[4-bromo-2-[(1R,8R,9R)-11-(4-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-naphthalen-1-ylacetamide is COc1ccc(N2C(=O)[C@H]3[C@H](c4cc(Br)ccc4OCC(=O)Nc4cccc5ccccc45)c4sc(=O)[nH]c4S[C@H]3C2=O)cc1.

What is the InChIKey of 2-[4-bromo-2-[(1R,8R,9R)-11-(4-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-naphthalen-1-ylacetamide?

The InChIKey is WINGWHDNJDKLSM-HPUNYJORSA-N. The full InChI is InChI=1S/C33H24BrN3O6S2/c1-42-20-12-10-19(11-13-20)37-31(39)27-26(28-30(36-33(41)45-28)44-29(27)32(37)40)22-15-18(34)9-14-24(22)43-16-25(38)35-23-8-4-6-17-5-2-3-7-21(17)23/h2-15,26-27,29H,16H2,1H3,(H,35,38)(H,36,41)/t26-,27-,29+/m0/s1.

What are the key properties of 2-[4-bromo-2-[(1R,8R,9R)-11-(4-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-naphthalen-1-ylacetamide?

2-[4-bromo-2-[(1R,8R,9R)-11-(4-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-naphthalen-1-ylacetamide has a molecular weight of 702.61 g/mol, XLogP of 6.17, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-bromo-2-[(1R,8R,9R)-11-(4-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-naphthalen-1-ylacetamide is sourced from PubChem (CID 19254811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).