2-[4-bromo-2-[(8S)-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-(3,4-dichlorophenyl)acetamide

C28H18BrCl2N3O5S2 — CID 78579573

About 2-[4-bromo-2-[(8S)-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-(3,4-dichlorophenyl)acetamide

2-[4-bromo-2-[(8S)-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-(3,4-dichlorophenyl)acetamide (PubChem CID 78579573) has the molecular formula C28H18BrCl2N3O5S2 and a molecular weight of 691.41 g/mol. Its IUPAC name is 2-[4-bromo-2-[(8S)-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-(3,4-dichlorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[4-bromo-2-[(8S)-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-(3,4-dichlorophenyl)acetamide
• PubChem CID: 78579573
• Molecular Formula: C28H18BrCl2N3O5S2
• Molecular Weight: 691.41 g/mol
• Exact Mass: 688.92
• IUPAC Name: 2-[4-bromo-2-[(8S)-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-(3,4-dichlorophenyl)acetamide
• SMILES: O=C(COc1ccc(Br)cc1[C@H]1c2sc(=O)[nH]c2SC2C(=O)N(c3ccccc3)C(=O)C21)Nc1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C28H18BrCl2N3O5S2/c29-13-6-9-19(39-12-20(35)32-14-7-8-17(30)18(31)11-14)16(10-13)21-22-24(40-25-23(21)41-28(38)33-25)27(37)34(26(22)36)15-4-2-1-3-5-15/h1-11,21-22,24H,12H2,(H,32,35)(H,33,38)/t21-,22?,24?/m1/s1
• InChIKey: KLHCFFQBDXCCPV-ZLHNRXBCSA-N
• XLogP: 6.32
• TPSA: 108.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	691.41
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-[(8S)-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-(3,4-dichlorophenyl)acetamide?

The IUPAC name of 2-[4-bromo-2-[(8S)-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-(3,4-dichlorophenyl)acetamide (CID 78579573) is 2-[4-bromo-2-[(8S)-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-(3,4-dichlorophenyl)acetamide.

What is the SMILES notation for 2-[4-bromo-2-[(8S)-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-(3,4-dichlorophenyl)acetamide?

The canonical SMILES for 2-[4-bromo-2-[(8S)-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-(3,4-dichlorophenyl)acetamide is O=C(COc1ccc(Br)cc1[C@H]1c2sc(=O)[nH]c2SC2C(=O)N(c3ccccc3)C(=O)C21)Nc1ccc(Cl)c(Cl)c1.

What is the InChIKey of 2-[4-bromo-2-[(8S)-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-(3,4-dichlorophenyl)acetamide?

The InChIKey is KLHCFFQBDXCCPV-ZLHNRXBCSA-N. The full InChI is InChI=1S/C28H18BrCl2N3O5S2/c29-13-6-9-19(39-12-20(35)32-14-7-8-17(30)18(31)11-14)16(10-13)21-22-24(40-25-23(21)41-28(38)33-25)27(37)34(26(22)36)15-4-2-1-3-5-15/h1-11,21-22,24H,12H2,(H,32,35)(H,33,38)/t21-,22?,24?/m1/s1.

What are the key properties of 2-[4-bromo-2-[(8S)-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-(3,4-dichlorophenyl)acetamide?

2-[4-bromo-2-[(8S)-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-(3,4-dichlorophenyl)acetamide has a molecular weight of 691.41 g/mol, XLogP of 6.32, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-bromo-2-[(8S)-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-(3,4-dichlorophenyl)acetamide is sourced from PubChem (CID 78579573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).