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

C28H21N3O6S2 — CID 43852661

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

N-(4-hydroxyphenyl)-2-[4-(5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl)phenoxy]acetamide (PubChem CID 43852661) has the molecular formula C28H21N3O6S2 and a molecular weight of 559.63 g/mol. Its IUPAC name is N-(4-hydroxyphenyl)-2-[4-(5,10,12-trioxo-11-phenyl-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-[4-(5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl)phenoxy]acetamide
• PubChem CID: 43852661
• Molecular Formula: C28H21N3O6S2
• Molecular Weight: 559.63 g/mol
• Exact Mass: 559.09
• IUPAC Name: N-(4-hydroxyphenyl)-2-[4-(5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl)phenoxy]acetamide
• SMILES: O=C(COc1ccc(C2c3sc(=O)[nH]c3SC3C(=O)N(c4ccccc4)C(=O)C32)cc1)Nc1ccc(O)cc1
• InChI: InChI=1S/C28H21N3O6S2/c32-18-10-8-16(9-11-18)29-20(33)14-37-19-12-6-15(7-13-19)21-22-24(38-25-23(21)39-28(36)30-25)27(35)31(26(22)34)17-4-2-1-3-5-17/h1-13,21-22,24,32H,14H2,(H,29,33)(H,30,36)
• InChIKey: ITJMGQXPFBAJIY-UHFFFAOYSA-N
• XLogP: 3.96
• TPSA: 128.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.63
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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-[4-(5,10,12-trioxo-11-phenyl-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-[4-(5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl)phenoxy]acetamide (CID 43852661) is N-(4-hydroxyphenyl)-2-[4-(5,10,12-trioxo-11-phenyl-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-[4-(5,10,12-trioxo-11-phenyl-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-[4-(5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl)phenoxy]acetamide is O=C(COc1ccc(C2c3sc(=O)[nH]c3SC3C(=O)N(c4ccccc4)C(=O)C32)cc1)Nc1ccc(O)cc1.

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

The InChIKey is ITJMGQXPFBAJIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21N3O6S2/c32-18-10-8-16(9-11-18)29-20(33)14-37-19-12-6-15(7-13-19)21-22-24(38-25-23(21)39-28(36)30-25)27(35)31(26(22)34)17-4-2-1-3-5-17/h1-13,21-22,24,32H,14H2,(H,29,33)(H,30,36).

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

N-(4-hydroxyphenyl)-2-[4-(5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl)phenoxy]acetamide has a molecular weight of 559.63 g/mol, XLogP of 3.96, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-hydroxyphenyl)-2-[4-(5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl)phenoxy]acetamide is sourced from PubChem (CID 43852661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).