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

C29H20BrCl2N3O4S2 — CID 16634628

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

2-[(8S)-11-(4-bromophenyl)-8-(2,3-dichlorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-methylphenyl)acetamide (PubChem CID 16634628) has the molecular formula C29H20BrCl2N3O4S2 and a molecular weight of 689.44 g/mol. Its IUPAC name is 2-[(8S)-11-(4-bromophenyl)-8-(2,3-dichlorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(8S)-11-(4-bromophenyl)-8-(2,3-dichlorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-methylphenyl)acetamide
• PubChem CID: 16634628
• Molecular Formula: C29H20BrCl2N3O4S2
• Molecular Weight: 689.44 g/mol
• Exact Mass: 686.95
• IUPAC Name: 2-[(8S)-11-(4-bromophenyl)-8-(2,3-dichlorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-methylphenyl)acetamide
• SMILES: Cc1ccc(NC(=O)Cn2c3c(sc2=O)[C@H](c2cccc(Cl)c2Cl)C2C(=O)N(c4ccc(Br)cc4)C(=O)C2S3)cc1
• InChI: InChI=1S/C29H20BrCl2N3O4S2/c1-14-5-9-16(10-6-14)33-20(36)13-34-28-25(41-29(34)39)21(18-3-2-4-19(31)23(18)32)22-24(40-28)27(38)35(26(22)37)17-11-7-15(30)8-12-17/h2-12,21-22,24H,13H2,1H3,(H,33,36)/t21-,22?,24?/m1/s1
• InChIKey: TZJNRMKCABVYSW-ZLHNRXBCSA-N
• XLogP: 6.72
• TPSA: 88.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	689.44
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	1
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-[(8S)-11-(4-bromophenyl)-8-(2,3-dichlorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-methylphenyl)acetamide?

The IUPAC name of 2-[(8S)-11-(4-bromophenyl)-8-(2,3-dichlorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-methylphenyl)acetamide (CID 16634628) is 2-[(8S)-11-(4-bromophenyl)-8-(2,3-dichlorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-methylphenyl)acetamide.

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

The canonical SMILES for 2-[(8S)-11-(4-bromophenyl)-8-(2,3-dichlorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-methylphenyl)acetamide is Cc1ccc(NC(=O)Cn2c3c(sc2=O)[C@H](c2cccc(Cl)c2Cl)C2C(=O)N(c4ccc(Br)cc4)C(=O)C2S3)cc1.

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

The InChIKey is TZJNRMKCABVYSW-ZLHNRXBCSA-N. The full InChI is InChI=1S/C29H20BrCl2N3O4S2/c1-14-5-9-16(10-6-14)33-20(36)13-34-28-25(41-29(34)39)21(18-3-2-4-19(31)23(18)32)22-24(40-28)27(38)35(26(22)37)17-11-7-15(30)8-12-17/h2-12,21-22,24H,13H2,1H3,(H,33,36)/t21-,22?,24?/m1/s1.

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

2-[(8S)-11-(4-bromophenyl)-8-(2,3-dichlorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-methylphenyl)acetamide has a molecular weight of 689.44 g/mol, XLogP of 6.72, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(8S)-11-(4-bromophenyl)-8-(2,3-dichlorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 16634628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).