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

C31H26BrN3O7S2 — CID 21227503

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

2-[11-(4-bromophenyl)-8-(3-ethoxy-4-hydroxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-methoxyphenyl)acetamide (PubChem CID 21227503) has the molecular formula C31H26BrN3O7S2 and a molecular weight of 696.60 g/mol. Its IUPAC name is 2-[11-(4-bromophenyl)-8-(3-ethoxy-4-hydroxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-methoxyphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[11-(4-bromophenyl)-8-(3-ethoxy-4-hydroxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-methoxyphenyl)acetamide
• PubChem CID: 21227503
• Molecular Formula: C31H26BrN3O7S2
• Molecular Weight: 696.60 g/mol
• Exact Mass: 695.04
• IUPAC Name: 2-[11-(4-bromophenyl)-8-(3-ethoxy-4-hydroxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-methoxyphenyl)acetamide
• SMILES: CCOc1cc(C2c3sc(=O)n(CC(=O)Nc4ccc(OC)cc4)c3SC3C(=O)N(c4ccc(Br)cc4)C(=O)C32)ccc1O
• InChI: InChI=1S/C31H26BrN3O7S2/c1-3-42-22-14-16(4-13-21(22)36)24-25-26(29(39)35(28(25)38)19-9-5-17(32)6-10-19)43-30-27(24)44-31(40)34(30)15-23(37)33-18-7-11-20(41-2)12-8-18/h4-14,24-26,36H,3,15H2,1-2H3,(H,33,37)
• InChIKey: NXMMYWSIAHRXLT-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 127.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	696.60
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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

The IUPAC name of 2-[11-(4-bromophenyl)-8-(3-ethoxy-4-hydroxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-methoxyphenyl)acetamide (CID 21227503) is 2-[11-(4-bromophenyl)-8-(3-ethoxy-4-hydroxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-methoxyphenyl)acetamide.

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

The canonical SMILES for 2-[11-(4-bromophenyl)-8-(3-ethoxy-4-hydroxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-methoxyphenyl)acetamide is CCOc1cc(C2c3sc(=O)n(CC(=O)Nc4ccc(OC)cc4)c3SC3C(=O)N(c4ccc(Br)cc4)C(=O)C32)ccc1O.

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

The InChIKey is NXMMYWSIAHRXLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26BrN3O7S2/c1-3-42-22-14-16(4-13-21(22)36)24-25-26(29(39)35(28(25)38)19-9-5-17(32)6-10-19)43-30-27(24)44-31(40)34(30)15-23(37)33-18-7-11-20(41-2)12-8-18/h4-14,24-26,36H,3,15H2,1-2H3,(H,33,37).

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

2-[11-(4-bromophenyl)-8-(3-ethoxy-4-hydroxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-methoxyphenyl)acetamide has a molecular weight of 696.60 g/mol, XLogP of 5.22, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[11-(4-bromophenyl)-8-(3-ethoxy-4-hydroxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 21227503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).