N-(4-methylphenyl)-2-[3-[(1R,8R,9R)-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

C30H25N3O5S2 — CID 19253952

About N-(4-methylphenyl)-2-[3-[(1R,8R,9R)-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-methylphenyl)-2-[3-[(1R,8R,9R)-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 19253952) has the molecular formula C30H25N3O5S2 and a molecular weight of 571.68 g/mol. Its IUPAC name is N-(4-methylphenyl)-2-[3-[(1R,8R,9R)-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-methylphenyl)-2-[3-[(1R,8R,9R)-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: 19253952
• Molecular Formula: C30H25N3O5S2
• Molecular Weight: 571.68 g/mol
• Exact Mass: 571.12
• IUPAC Name: N-(4-methylphenyl)-2-[3-[(1R,8R,9R)-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(NC(=O)COc2cccc([C@@H]3c4sc(=O)[nH]c4S[C@H]4C(=O)N(c5ccc(C)cc5)C(=O)[C@@H]34)c2)cc1
• InChI: InChI=1S/C30H25N3O5S2/c1-16-6-10-19(11-7-16)31-22(34)15-38-21-5-3-4-18(14-21)23-24-26(39-27-25(23)40-30(37)32-27)29(36)33(28(24)35)20-12-8-17(2)9-13-20/h3-14,23-24,26H,15H2,1-2H3,(H,31,34)(H,32,37)/t23-,24-,26+/m0/s1
• InChIKey: WJTUVCILCKKGAA-KYPHJKQUSA-N
• XLogP: 4.87
• TPSA: 108.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.68
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-methylphenyl)-2-[3-[(1R,8R,9R)-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-methylphenyl)-2-[3-[(1R,8R,9R)-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 19253952) is N-(4-methylphenyl)-2-[3-[(1R,8R,9R)-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-methylphenyl)-2-[3-[(1R,8R,9R)-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-methylphenyl)-2-[3-[(1R,8R,9R)-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(NC(=O)COc2cccc([C@@H]3c4sc(=O)[nH]c4S[C@H]4C(=O)N(c5ccc(C)cc5)C(=O)[C@@H]34)c2)cc1.

What is the InChIKey of N-(4-methylphenyl)-2-[3-[(1R,8R,9R)-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 WJTUVCILCKKGAA-KYPHJKQUSA-N. The full InChI is InChI=1S/C30H25N3O5S2/c1-16-6-10-19(11-7-16)31-22(34)15-38-21-5-3-4-18(14-21)23-24-26(39-27-25(23)40-30(37)32-27)29(36)33(28(24)35)20-12-8-17(2)9-13-20/h3-14,23-24,26H,15H2,1-2H3,(H,31,34)(H,32,37)/t23-,24-,26+/m0/s1.

What are the key properties of N-(4-methylphenyl)-2-[3-[(1R,8R,9R)-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-methylphenyl)-2-[3-[(1R,8R,9R)-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 571.68 g/mol, XLogP of 4.87, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-methylphenyl)-2-[3-[(1R,8R,9R)-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 19253952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).