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

C28H17BrCl2N4O6S2 — CID 19248554

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

2-[(1R,8R,9R)-8-(3-bromophenyl)-11-(4-nitrophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(3,4-dichlorophenyl)acetamide (PubChem CID 19248554) has the molecular formula C28H17BrCl2N4O6S2 and a molecular weight of 720.41 g/mol. Its IUPAC name is 2-[(1R,8R,9R)-8-(3-bromophenyl)-11-(4-nitrophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(3,4-dichlorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(1R,8R,9R)-8-(3-bromophenyl)-11-(4-nitrophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(3,4-dichlorophenyl)acetamide
• PubChem CID: 19248554
• Molecular Formula: C28H17BrCl2N4O6S2
• Molecular Weight: 720.41 g/mol
• Exact Mass: 717.91
• IUPAC Name: 2-[(1R,8R,9R)-8-(3-bromophenyl)-11-(4-nitrophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(3,4-dichlorophenyl)acetamide
• SMILES: O=C(Cn1c2c(sc1=O)[C@@H](c1cccc(Br)c1)[C@@H]1C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@@H]1S2)Nc1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C28H17BrCl2N4O6S2/c29-14-3-1-2-13(10-14)21-22-23(26(38)34(25(22)37)16-5-7-17(8-6-16)35(40)41)42-27-24(21)43-28(39)33(27)12-20(36)32-15-4-9-18(30)19(31)11-15/h1-11,21-23H,12H2,(H,32,36)/t21-,22-,23+/m0/s1
• InChIKey: LGEAWRDVSAKVNY-RJGXRXQPSA-N
• XLogP: 6.32
• TPSA: 131.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	720.41
LogP ≤ 5	6.32
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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[(1R,8R,9R)-8-(3-bromophenyl)-11-(4-nitrophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(3,4-dichlorophenyl)acetamide (CID 19248554) is 2-[(1R,8R,9R)-8-(3-bromophenyl)-11-(4-nitrophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(3,4-dichlorophenyl)acetamide.

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

The canonical SMILES for 2-[(1R,8R,9R)-8-(3-bromophenyl)-11-(4-nitrophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(3,4-dichlorophenyl)acetamide is O=C(Cn1c2c(sc1=O)[C@@H](c1cccc(Br)c1)[C@@H]1C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@@H]1S2)Nc1ccc(Cl)c(Cl)c1.

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

The InChIKey is LGEAWRDVSAKVNY-RJGXRXQPSA-N. The full InChI is InChI=1S/C28H17BrCl2N4O6S2/c29-14-3-1-2-13(10-14)21-22-23(26(38)34(25(22)37)16-5-7-17(8-6-16)35(40)41)42-27-24(21)43-28(39)33(27)12-20(36)32-15-4-9-18(30)19(31)11-15/h1-11,21-23H,12H2,(H,32,36)/t21-,22-,23+/m0/s1.

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

2-[(1R,8R,9R)-8-(3-bromophenyl)-11-(4-nitrophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(3,4-dichlorophenyl)acetamide has a molecular weight of 720.41 g/mol, XLogP of 6.32, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1R,8R,9R)-8-(3-bromophenyl)-11-(4-nitrophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(3,4-dichlorophenyl)acetamide is sourced from PubChem (CID 19248554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).