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

C29H23N3O7S2 — CID 43852553

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

N-(4-hydroxyphenyl)-2-[3-[11-(4-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetamide (PubChem CID 43852553) has the molecular formula C29H23N3O7S2 and a molecular weight of 589.65 g/mol. Its IUPAC name is N-(4-hydroxyphenyl)-2-[3-[11-(4-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetamide.

Molecular Properties

• Compound Name: N-(4-hydroxyphenyl)-2-[3-[11-(4-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetamide
• PubChem CID: 43852553
• Molecular Formula: C29H23N3O7S2
• Molecular Weight: 589.65 g/mol
• Exact Mass: 589.10
• IUPAC Name: N-(4-hydroxyphenyl)-2-[3-[11-(4-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetamide
• SMILES: COc1ccc(N2C(=O)C3Sc4[nH]c(=O)sc4C(c4cccc(OCC(=O)Nc5ccc(O)cc5)c4)C3C2=O)cc1
• InChI: InChI=1S/C29H23N3O7S2/c1-38-19-11-7-17(8-12-19)32-27(35)23-22(24-26(31-29(37)41-24)40-25(23)28(32)36)15-3-2-4-20(13-15)39-14-21(34)30-16-5-9-18(33)10-6-16/h2-13,22-23,25,33H,14H2,1H3,(H,30,34)(H,31,37)
• InChIKey: HUQUKPPTBNBGPL-UHFFFAOYSA-N
• XLogP: 3.96
• TPSA: 138.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.65
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	3
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 N-(4-hydroxyphenyl)-2-[3-[11-(4-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetamide?

The IUPAC name of N-(4-hydroxyphenyl)-2-[3-[11-(4-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetamide (CID 43852553) is N-(4-hydroxyphenyl)-2-[3-[11-(4-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetamide.

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

The canonical SMILES for N-(4-hydroxyphenyl)-2-[3-[11-(4-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetamide is COc1ccc(N2C(=O)C3Sc4[nH]c(=O)sc4C(c4cccc(OCC(=O)Nc5ccc(O)cc5)c4)C3C2=O)cc1.

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

The InChIKey is HUQUKPPTBNBGPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23N3O7S2/c1-38-19-11-7-17(8-12-19)32-27(35)23-22(24-26(31-29(37)41-24)40-25(23)28(32)36)15-3-2-4-20(13-15)39-14-21(34)30-16-5-9-18(33)10-6-16/h2-13,22-23,25,33H,14H2,1H3,(H,30,34)(H,31,37).

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

N-(4-hydroxyphenyl)-2-[3-[11-(4-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetamide has a molecular weight of 589.65 g/mol, XLogP of 3.96, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-hydroxyphenyl)-2-[3-[11-(4-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetamide is sourced from PubChem (CID 43852553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).