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

C29H21BrClN3O5S2 — CID 78580457

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

2-[2-[(8S)-11-(4-bromophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]-4-chlorophenoxy]-N-(3-methylphenyl)acetamide (PubChem CID 78580457) has the molecular formula C29H21BrClN3O5S2 and a molecular weight of 670.99 g/mol. Its IUPAC name is 2-[2-[(8S)-11-(4-bromophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]-4-chlorophenoxy]-N-(3-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[2-[(8S)-11-(4-bromophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]-4-chlorophenoxy]-N-(3-methylphenyl)acetamide
• PubChem CID: 78580457
• Molecular Formula: C29H21BrClN3O5S2
• Molecular Weight: 670.99 g/mol
• Exact Mass: 668.98
• IUPAC Name: 2-[2-[(8S)-11-(4-bromophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]-4-chlorophenoxy]-N-(3-methylphenyl)acetamide
• SMILES: Cc1cccc(NC(=O)COc2ccc(Cl)cc2[C@H]2c3sc(=O)[nH]c3SC3C(=O)N(c4ccc(Br)cc4)C(=O)C32)c1
• InChI: InChI=1S/C29H21BrClN3O5S2/c1-14-3-2-4-17(11-14)32-21(35)13-39-20-10-7-16(31)12-19(20)22-23-25(40-26-24(22)41-29(38)33-26)28(37)34(27(23)36)18-8-5-15(30)6-9-18/h2-12,22-23,25H,13H2,1H3,(H,32,35)(H,33,38)/t22-,23?,25?/m1/s1
• InChIKey: KQORGMBJDOXUOJ-BJYSPHJKSA-N
• XLogP: 5.97
• 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	670.99
LogP ≤ 5	5.97
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-[2-[(8S)-11-(4-bromophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]-4-chlorophenoxy]-N-(3-methylphenyl)acetamide?

The IUPAC name of 2-[2-[(8S)-11-(4-bromophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]-4-chlorophenoxy]-N-(3-methylphenyl)acetamide (CID 78580457) is 2-[2-[(8S)-11-(4-bromophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]-4-chlorophenoxy]-N-(3-methylphenyl)acetamide.

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

The canonical SMILES for 2-[2-[(8S)-11-(4-bromophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]-4-chlorophenoxy]-N-(3-methylphenyl)acetamide is Cc1cccc(NC(=O)COc2ccc(Cl)cc2[C@H]2c3sc(=O)[nH]c3SC3C(=O)N(c4ccc(Br)cc4)C(=O)C32)c1.

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

The InChIKey is KQORGMBJDOXUOJ-BJYSPHJKSA-N. The full InChI is InChI=1S/C29H21BrClN3O5S2/c1-14-3-2-4-17(11-14)32-21(35)13-39-20-10-7-16(31)12-19(20)22-23-25(40-26-24(22)41-29(38)33-26)28(37)34(27(23)36)18-8-5-15(30)6-9-18/h2-12,22-23,25H,13H2,1H3,(H,32,35)(H,33,38)/t22-,23?,25?/m1/s1.

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

2-[2-[(8S)-11-(4-bromophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]-4-chlorophenoxy]-N-(3-methylphenyl)acetamide has a molecular weight of 670.99 g/mol, XLogP of 5.97, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(8S)-11-(4-bromophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]-4-chlorophenoxy]-N-(3-methylphenyl)acetamide is sourced from PubChem (CID 78580457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).