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

C29H22BrN3O5S2 — CID 19249242

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

2-[(1R,8R,9R)-8-(4-bromophenyl)-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-methoxyphenyl)acetamide (PubChem CID 19249242) has the molecular formula C29H22BrN3O5S2 and a molecular weight of 636.55 g/mol. Its IUPAC name is 2-[(1R,8R,9R)-8-(4-bromophenyl)-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-methoxyphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(1R,8R,9R)-8-(4-bromophenyl)-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-methoxyphenyl)acetamide
• PubChem CID: 19249242
• Molecular Formula: C29H22BrN3O5S2
• Molecular Weight: 636.55 g/mol
• Exact Mass: 635.02
• IUPAC Name: 2-[(1R,8R,9R)-8-(4-bromophenyl)-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-methoxyphenyl)acetamide
• SMILES: COc1ccc(NC(=O)Cn2c3c(sc2=O)[C@@H](c2ccc(Br)cc2)[C@@H]2C(=O)N(c4ccccc4)C(=O)[C@@H]2S3)cc1
• InChI: InChI=1S/C29H22BrN3O5S2/c1-38-20-13-11-18(12-14-20)31-21(34)15-32-28-25(40-29(32)37)22(16-7-9-17(30)10-8-16)23-24(39-28)27(36)33(26(23)35)19-5-3-2-4-6-19/h2-14,22-24H,15H2,1H3,(H,31,34)/t22-,23-,24+/m0/s1
• InChIKey: IPVZIBKIXQVDHW-KMDXXIMOSA-N
• XLogP: 5.12
• TPSA: 97.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.55
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	1
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-[(1R,8R,9R)-8-(4-bromophenyl)-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-methoxyphenyl)acetamide?

The IUPAC name of 2-[(1R,8R,9R)-8-(4-bromophenyl)-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-methoxyphenyl)acetamide (CID 19249242) is 2-[(1R,8R,9R)-8-(4-bromophenyl)-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-methoxyphenyl)acetamide.

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

The canonical SMILES for 2-[(1R,8R,9R)-8-(4-bromophenyl)-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-methoxyphenyl)acetamide is COc1ccc(NC(=O)Cn2c3c(sc2=O)[C@@H](c2ccc(Br)cc2)[C@@H]2C(=O)N(c4ccccc4)C(=O)[C@@H]2S3)cc1.

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

The InChIKey is IPVZIBKIXQVDHW-KMDXXIMOSA-N. The full InChI is InChI=1S/C29H22BrN3O5S2/c1-38-20-13-11-18(12-14-20)31-21(34)15-32-28-25(40-29(32)37)22(16-7-9-17(30)10-8-16)23-24(39-28)27(36)33(26(23)35)19-5-3-2-4-6-19/h2-14,22-24H,15H2,1H3,(H,31,34)/t22-,23-,24+/m0/s1.

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

2-[(1R,8R,9R)-8-(4-bromophenyl)-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-methoxyphenyl)acetamide has a molecular weight of 636.55 g/mol, XLogP of 5.12, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1R,8R,9R)-8-(4-bromophenyl)-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 19249242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).