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]-N-(3-methylphenyl)acetamide

C30H25N3O6S2 — CID 43852554

About 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]-N-(3-methylphenyl)acetamide

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]-N-(3-methylphenyl)acetamide (PubChem CID 43852554) has the molecular formula C30H25N3O6S2 and a molecular weight of 587.68 g/mol. Its IUPAC name is 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]-N-(3-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 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]-N-(3-methylphenyl)acetamide
• PubChem CID: 43852554
• Molecular Formula: C30H25N3O6S2
• Molecular Weight: 587.68 g/mol
• Exact Mass: 587.12
• IUPAC Name: 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]-N-(3-methylphenyl)acetamide
• SMILES: COc1ccc(N2C(=O)C3Sc4[nH]c(=O)sc4C(c4cccc(OCC(=O)Nc5cccc(C)c5)c4)C3C2=O)cc1
• InChI: InChI=1S/C30H25N3O6S2/c1-16-5-3-7-18(13-16)31-22(34)15-39-21-8-4-6-17(14-21)23-24-26(40-27-25(23)41-30(37)32-27)29(36)33(28(24)35)19-9-11-20(38-2)12-10-19/h3-14,23-24,26H,15H2,1-2H3,(H,31,34)(H,32,37)
• InChIKey: RNMSTGPCYAZKGW-UHFFFAOYSA-N
• XLogP: 4.57
• TPSA: 117.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.68
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-[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]-N-(3-methylphenyl)acetamide?

The IUPAC name of 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]-N-(3-methylphenyl)acetamide (CID 43852554) is 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]-N-(3-methylphenyl)acetamide.

What is the SMILES notation for 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]-N-(3-methylphenyl)acetamide?

The canonical SMILES for 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]-N-(3-methylphenyl)acetamide is COc1ccc(N2C(=O)C3Sc4[nH]c(=O)sc4C(c4cccc(OCC(=O)Nc5cccc(C)c5)c4)C3C2=O)cc1.

What is the InChIKey of 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]-N-(3-methylphenyl)acetamide?

The InChIKey is RNMSTGPCYAZKGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25N3O6S2/c1-16-5-3-7-18(13-16)31-22(34)15-39-21-8-4-6-17(14-21)23-24-26(40-27-25(23)41-30(37)32-27)29(36)33(28(24)35)19-9-11-20(38-2)12-10-19/h3-14,23-24,26H,15H2,1-2H3,(H,31,34)(H,32,37).

What are the key properties of 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]-N-(3-methylphenyl)acetamide?

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]-N-(3-methylphenyl)acetamide has a molecular weight of 587.68 g/mol, XLogP of 4.57, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 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]-N-(3-methylphenyl)acetamide is sourced from PubChem (CID 43852554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).