2-[2-[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-(4-methoxyphenyl)acetamide

C29H21BrClN3O6S2 — CID 43851993

About 2-[2-[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-(4-methoxyphenyl)acetamide

2-[2-[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-(4-methoxyphenyl)acetamide (PubChem CID 43851993) has the molecular formula C29H21BrClN3O6S2 and a molecular weight of 686.99 g/mol. Its IUPAC name is 2-[2-[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-(4-methoxyphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[2-[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-(4-methoxyphenyl)acetamide
• PubChem CID: 43851993
• Molecular Formula: C29H21BrClN3O6S2
• Molecular Weight: 686.99 g/mol
• Exact Mass: 684.97
• IUPAC Name: 2-[2-[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-(4-methoxyphenyl)acetamide
• SMILES: COc1ccc(NC(=O)COc2ccc(Cl)cc2C2c3sc(=O)[nH]c3SC3C(=O)N(c4ccc(Br)cc4)C(=O)C32)cc1
• InChI: InChI=1S/C29H21BrClN3O6S2/c1-39-18-9-5-16(6-10-18)32-21(35)13-40-20-11-4-15(31)12-19(20)22-23-25(41-26-24(22)42-29(38)33-26)28(37)34(27(23)36)17-7-2-14(30)3-8-17/h2-12,22-23,25H,13H2,1H3,(H,32,35)(H,33,38)
• InChIKey: IMDUTKONUUBBGK-UHFFFAOYSA-N
• XLogP: 5.67
• TPSA: 117.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.99
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-[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-(4-methoxyphenyl)acetamide?

The IUPAC name of 2-[2-[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-(4-methoxyphenyl)acetamide (CID 43851993) is 2-[2-[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-(4-methoxyphenyl)acetamide.

What is the SMILES notation for 2-[2-[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-(4-methoxyphenyl)acetamide?

The canonical SMILES for 2-[2-[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-(4-methoxyphenyl)acetamide is COc1ccc(NC(=O)COc2ccc(Cl)cc2C2c3sc(=O)[nH]c3SC3C(=O)N(c4ccc(Br)cc4)C(=O)C32)cc1.

What is the InChIKey of 2-[2-[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-(4-methoxyphenyl)acetamide?

The InChIKey is IMDUTKONUUBBGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21BrClN3O6S2/c1-39-18-9-5-16(6-10-18)32-21(35)13-40-20-11-4-15(31)12-19(20)22-23-25(41-26-24(22)42-29(38)33-26)28(37)34(27(23)36)17-7-2-14(30)3-8-17/h2-12,22-23,25H,13H2,1H3,(H,32,35)(H,33,38).

What are the key properties of 2-[2-[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-(4-methoxyphenyl)acetamide?

2-[2-[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-(4-methoxyphenyl)acetamide has a molecular weight of 686.99 g/mol, XLogP of 5.67, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[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-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 43851993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).