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

C29H22BrN3O6S2 — CID 19249002

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

2-[(1R,8R,9R)-8-(4-bromophenyl)-11-(4-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-hydroxyphenyl)acetamide (PubChem CID 19249002) has the molecular formula C29H22BrN3O6S2 and a molecular weight of 652.55 g/mol. Its IUPAC name is 2-[(1R,8R,9R)-8-(4-bromophenyl)-11-(4-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-hydroxyphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(1R,8R,9R)-8-(4-bromophenyl)-11-(4-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-hydroxyphenyl)acetamide
• PubChem CID: 19249002
• Molecular Formula: C29H22BrN3O6S2
• Molecular Weight: 652.55 g/mol
• Exact Mass: 651.01
• IUPAC Name: 2-[(1R,8R,9R)-8-(4-bromophenyl)-11-(4-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-hydroxyphenyl)acetamide
• SMILES: COc1ccc(N2C(=O)[C@H]3[C@H](c4ccc(Br)cc4)c4sc(=O)n(CC(=O)Nc5ccc(O)cc5)c4S[C@H]3C2=O)cc1
• InChI: InChI=1S/C29H22BrN3O6S2/c1-39-20-12-8-18(9-13-20)33-26(36)23-22(15-2-4-16(30)5-3-15)25-28(40-24(23)27(33)37)32(29(38)41-25)14-21(35)31-17-6-10-19(34)11-7-17/h2-13,22-24,34H,14H2,1H3,(H,31,35)/t22-,23-,24+/m0/s1
• InChIKey: XIXAHOLKLFFRTM-KMDXXIMOSA-N
• XLogP: 4.82
• TPSA: 117.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	652.55
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,8R,9R)-8-(4-bromophenyl)-11-(4-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-hydroxyphenyl)acetamide?

The IUPAC name of 2-[(1R,8R,9R)-8-(4-bromophenyl)-11-(4-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-hydroxyphenyl)acetamide (CID 19249002) is 2-[(1R,8R,9R)-8-(4-bromophenyl)-11-(4-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-hydroxyphenyl)acetamide.

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

The canonical SMILES for 2-[(1R,8R,9R)-8-(4-bromophenyl)-11-(4-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-hydroxyphenyl)acetamide is COc1ccc(N2C(=O)[C@H]3[C@H](c4ccc(Br)cc4)c4sc(=O)n(CC(=O)Nc5ccc(O)cc5)c4S[C@H]3C2=O)cc1.

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

The InChIKey is XIXAHOLKLFFRTM-KMDXXIMOSA-N. The full InChI is InChI=1S/C29H22BrN3O6S2/c1-39-20-12-8-18(9-13-20)33-26(36)23-22(15-2-4-16(30)5-3-15)25-28(40-24(23)27(33)37)32(29(38)41-25)14-21(35)31-17-6-10-19(34)11-7-17/h2-13,22-24,34H,14H2,1H3,(H,31,35)/t22-,23-,24+/m0/s1.

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

2-[(1R,8R,9R)-8-(4-bromophenyl)-11-(4-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-hydroxyphenyl)acetamide has a molecular weight of 652.55 g/mol, XLogP of 4.82, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1R,8R,9R)-8-(4-bromophenyl)-11-(4-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-hydroxyphenyl)acetamide is sourced from PubChem (CID 19249002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).