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

C29H23N3O6S2 — CID 43851851

About N-(4-hydroxyphenyl)-2-[2-[11-(4-methylphenyl)-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-[2-[11-(4-methylphenyl)-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 43851851) has the molecular formula C29H23N3O6S2 and a molecular weight of 573.65 g/mol. Its IUPAC name is N-(4-hydroxyphenyl)-2-[2-[11-(4-methylphenyl)-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-[2-[11-(4-methylphenyl)-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: 43851851
• Molecular Formula: C29H23N3O6S2
• Molecular Weight: 573.65 g/mol
• Exact Mass: 573.10
• IUPAC Name: N-(4-hydroxyphenyl)-2-[2-[11-(4-methylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetamide
• SMILES: Cc1ccc(N2C(=O)C3Sc4[nH]c(=O)sc4C(c4ccccc4OCC(=O)Nc4ccc(O)cc4)C3C2=O)cc1
• InChI: InChI=1S/C29H23N3O6S2/c1-15-6-10-17(11-7-15)32-27(35)23-22(24-26(31-29(37)40-24)39-25(23)28(32)36)19-4-2-3-5-20(19)38-14-21(34)30-16-8-12-18(33)13-9-16/h2-13,22-23,25,33H,14H2,1H3,(H,30,34)(H,31,37)
• InChIKey: PXNHYPITJRBZFI-UHFFFAOYSA-N
• XLogP: 4.26
• TPSA: 128.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.65
LogP ≤ 5	4.26
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-[2-[11-(4-methylphenyl)-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-[2-[11-(4-methylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetamide (CID 43851851) is N-(4-hydroxyphenyl)-2-[2-[11-(4-methylphenyl)-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-[2-[11-(4-methylphenyl)-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-[2-[11-(4-methylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetamide is Cc1ccc(N2C(=O)C3Sc4[nH]c(=O)sc4C(c4ccccc4OCC(=O)Nc4ccc(O)cc4)C3C2=O)cc1.

What is the InChIKey of N-(4-hydroxyphenyl)-2-[2-[11-(4-methylphenyl)-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 PXNHYPITJRBZFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23N3O6S2/c1-15-6-10-17(11-7-15)32-27(35)23-22(24-26(31-29(37)40-24)39-25(23)28(32)36)19-4-2-3-5-20(19)38-14-21(34)30-16-8-12-18(33)13-9-16/h2-13,22-23,25,33H,14H2,1H3,(H,30,34)(H,31,37).

What are the key properties of N-(4-hydroxyphenyl)-2-[2-[11-(4-methylphenyl)-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-[2-[11-(4-methylphenyl)-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 573.65 g/mol, XLogP of 4.26, 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-[2-[11-(4-methylphenyl)-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 43851851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).