2-[(8S)-8-(4-bromophenyl)-11-(4-methylphenyl)-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

C29H20BrCl2N3O4S2 — CID 16634608

About 2-[(8S)-8-(4-bromophenyl)-11-(4-methylphenyl)-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-[(8S)-8-(4-bromophenyl)-11-(4-methylphenyl)-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 16634608) has the molecular formula C29H20BrCl2N3O4S2 and a molecular weight of 689.44 g/mol. Its IUPAC name is 2-[(8S)-8-(4-bromophenyl)-11-(4-methylphenyl)-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-[(8S)-8-(4-bromophenyl)-11-(4-methylphenyl)-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: 16634608
• Molecular Formula: C29H20BrCl2N3O4S2
• Molecular Weight: 689.44 g/mol
• Exact Mass: 686.95
• IUPAC Name: 2-[(8S)-8-(4-bromophenyl)-11-(4-methylphenyl)-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: Cc1ccc(N2C(=O)C3Sc4c(sc(=O)n4CC(=O)Nc4ccc(Cl)c(Cl)c4)[C@H](c4ccc(Br)cc4)C3C2=O)cc1
• InChI: InChI=1S/C29H20BrCl2N3O4S2/c1-14-2-9-18(10-3-14)35-26(37)23-22(15-4-6-16(30)7-5-15)25-28(40-24(23)27(35)38)34(29(39)41-25)13-21(36)33-17-8-11-19(31)20(32)12-17/h2-12,22-24H,13H2,1H3,(H,33,36)/t22-,23?,24?/m1/s1
• InChIKey: YBXBQQRFEBTUPO-ZKMFCFPVSA-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)-8-(4-bromophenyl)-11-(4-methylphenyl)-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-[(8S)-8-(4-bromophenyl)-11-(4-methylphenyl)-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 16634608) is 2-[(8S)-8-(4-bromophenyl)-11-(4-methylphenyl)-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-[(8S)-8-(4-bromophenyl)-11-(4-methylphenyl)-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-[(8S)-8-(4-bromophenyl)-11-(4-methylphenyl)-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 Cc1ccc(N2C(=O)C3Sc4c(sc(=O)n4CC(=O)Nc4ccc(Cl)c(Cl)c4)[C@H](c4ccc(Br)cc4)C3C2=O)cc1.

What is the InChIKey of 2-[(8S)-8-(4-bromophenyl)-11-(4-methylphenyl)-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 YBXBQQRFEBTUPO-ZKMFCFPVSA-N. The full InChI is InChI=1S/C29H20BrCl2N3O4S2/c1-14-2-9-18(10-3-14)35-26(37)23-22(15-4-6-16(30)7-5-15)25-28(40-24(23)27(35)38)34(29(39)41-25)13-21(36)33-17-8-11-19(31)20(32)12-17/h2-12,22-24H,13H2,1H3,(H,33,36)/t22-,23?,24?/m1/s1.

What are the key properties of 2-[(8S)-8-(4-bromophenyl)-11-(4-methylphenyl)-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-[(8S)-8-(4-bromophenyl)-11-(4-methylphenyl)-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 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)-8-(4-bromophenyl)-11-(4-methylphenyl)-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 16634608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).