N-(4-methoxyphenyl)-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

C30H25N3O7S2 — CID 43852551

About N-(4-methoxyphenyl)-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-methoxyphenyl)-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 43852551) has the molecular formula C30H25N3O7S2 and a molecular weight of 603.68 g/mol. Its IUPAC name is N-(4-methoxyphenyl)-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-methoxyphenyl)-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: 43852551
• Molecular Formula: C30H25N3O7S2
• Molecular Weight: 603.68 g/mol
• Exact Mass: 603.11
• IUPAC Name: N-(4-methoxyphenyl)-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(NC(=O)COc2cccc(C3c4sc(=O)[nH]c4SC4C(=O)N(c5ccc(OC)cc5)C(=O)C43)c2)cc1
• InChI: InChI=1S/C30H25N3O7S2/c1-38-19-10-6-17(7-11-19)31-22(34)15-40-21-5-3-4-16(14-21)23-24-26(41-27-25(23)42-30(37)32-27)29(36)33(28(24)35)18-8-12-20(39-2)13-9-18/h3-14,23-24,26H,15H2,1-2H3,(H,31,34)(H,32,37)
• InChIKey: VMQZZIWDYUZSFB-UHFFFAOYSA-N
• XLogP: 4.27
• TPSA: 127.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	603.68
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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 N-(4-methoxyphenyl)-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-methoxyphenyl)-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 43852551) is N-(4-methoxyphenyl)-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-methoxyphenyl)-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-methoxyphenyl)-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(NC(=O)COc2cccc(C3c4sc(=O)[nH]c4SC4C(=O)N(c5ccc(OC)cc5)C(=O)C43)c2)cc1.

What is the InChIKey of N-(4-methoxyphenyl)-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 VMQZZIWDYUZSFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25N3O7S2/c1-38-19-10-6-17(7-11-19)31-22(34)15-40-21-5-3-4-16(14-21)23-24-26(41-27-25(23)42-30(37)32-27)29(36)33(28(24)35)18-8-12-20(39-2)13-9-18/h3-14,23-24,26H,15H2,1-2H3,(H,31,34)(H,32,37).

What are the key properties of N-(4-methoxyphenyl)-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-methoxyphenyl)-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 603.68 g/mol, XLogP of 4.27, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-methoxyphenyl)-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 43852551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).