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

C29H22BrN3O6S2 — CID 16634709

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

2-[(8S)-11-(4-bromophenyl)-8-(2-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-hydroxyphenyl)acetamide (PubChem CID 16634709) has the molecular formula C29H22BrN3O6S2 and a molecular weight of 652.55 g/mol. Its IUPAC name is 2-[(8S)-11-(4-bromophenyl)-8-(2-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-hydroxyphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(8S)-11-(4-bromophenyl)-8-(2-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-hydroxyphenyl)acetamide
• PubChem CID: 16634709
• Molecular Formula: C29H22BrN3O6S2
• Molecular Weight: 652.55 g/mol
• Exact Mass: 651.01
• IUPAC Name: 2-[(8S)-11-(4-bromophenyl)-8-(2-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-hydroxyphenyl)acetamide
• SMILES: COc1ccccc1[C@H]1c2sc(=O)n(CC(=O)Nc3ccc(O)cc3)c2SC2C(=O)N(c3ccc(Br)cc3)C(=O)C21
• InChI: InChI=1S/C29H22BrN3O6S2/c1-39-20-5-3-2-4-19(20)22-23-24(27(37)33(26(23)36)17-10-6-15(30)7-11-17)40-28-25(22)41-29(38)32(28)14-21(35)31-16-8-12-18(34)13-9-16/h2-13,22-24,34H,14H2,1H3,(H,31,35)/t22-,23?,24?/m1/s1
• InChIKey: CBGHXYOHHZAVCY-ZKMFCFPVSA-N
• XLogP: 4.82
• TPSA: 117.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	652.55
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiaz_ene_E(8)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', '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-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-hydroxyphenyl)acetamide?

The IUPAC name of 2-[(8S)-11-(4-bromophenyl)-8-(2-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-hydroxyphenyl)acetamide (CID 16634709) is 2-[(8S)-11-(4-bromophenyl)-8-(2-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-hydroxyphenyl)acetamide.

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

The canonical SMILES for 2-[(8S)-11-(4-bromophenyl)-8-(2-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-hydroxyphenyl)acetamide is COc1ccccc1[C@H]1c2sc(=O)n(CC(=O)Nc3ccc(O)cc3)c2SC2C(=O)N(c3ccc(Br)cc3)C(=O)C21.

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

The InChIKey is CBGHXYOHHZAVCY-ZKMFCFPVSA-N. The full InChI is InChI=1S/C29H22BrN3O6S2/c1-39-20-5-3-2-4-19(20)22-23-24(27(37)33(26(23)36)17-10-6-15(30)7-11-17)40-28-25(22)41-29(38)32(28)14-21(35)31-16-8-12-18(34)13-9-16/h2-13,22-24,34H,14H2,1H3,(H,31,35)/t22-,23?,24?/m1/s1.

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

2-[(8S)-11-(4-bromophenyl)-8-(2-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-hydroxyphenyl)acetamide has a molecular weight of 652.55 g/mol, XLogP of 4.82, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(8S)-11-(4-bromophenyl)-8-(2-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-hydroxyphenyl)acetamide is sourced from PubChem (CID 16634709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).