2-[(1R,8R,9R)-8-(2-methoxyphenyl)-11-(4-methylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-naphthalen-2-ylacetamide

C34H27N3O5S2 — CID 19247458

About 2-[(1R,8R,9R)-8-(2-methoxyphenyl)-11-(4-methylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-naphthalen-2-ylacetamide

2-[(1R,8R,9R)-8-(2-methoxyphenyl)-11-(4-methylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-naphthalen-2-ylacetamide (PubChem CID 19247458) has the molecular formula C34H27N3O5S2 and a molecular weight of 621.74 g/mol. Its IUPAC name is 2-[(1R,8R,9R)-8-(2-methoxyphenyl)-11-(4-methylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-naphthalen-2-ylacetamide.

Molecular Properties

• Compound Name: 2-[(1R,8R,9R)-8-(2-methoxyphenyl)-11-(4-methylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-naphthalen-2-ylacetamide
• PubChem CID: 19247458
• Molecular Formula: C34H27N3O5S2
• Molecular Weight: 621.74 g/mol
• Exact Mass: 621.14
• IUPAC Name: 2-[(1R,8R,9R)-8-(2-methoxyphenyl)-11-(4-methylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-naphthalen-2-ylacetamide
• SMILES: COc1ccccc1[C@@H]1c2sc(=O)n(CC(=O)Nc3ccc4ccccc4c3)c2S[C@H]2C(=O)N(c3ccc(C)cc3)C(=O)[C@@H]12
• InChI: InChI=1S/C34H27N3O5S2/c1-19-11-15-23(16-12-19)37-31(39)28-27(24-9-5-6-10-25(24)42-2)30-33(43-29(28)32(37)40)36(34(41)44-30)18-26(38)35-22-14-13-20-7-3-4-8-21(20)17-22/h3-17,27-29H,18H2,1-2H3,(H,35,38)/t27-,28-,29+/m0/s1
• InChIKey: YPIOBRIEJOFSBY-YTCPBCGMSA-N
• XLogP: 5.81
• TPSA: 97.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.74
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	1
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-[(1R,8R,9R)-8-(2-methoxyphenyl)-11-(4-methylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-naphthalen-2-ylacetamide?

The IUPAC name of 2-[(1R,8R,9R)-8-(2-methoxyphenyl)-11-(4-methylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-naphthalen-2-ylacetamide (CID 19247458) is 2-[(1R,8R,9R)-8-(2-methoxyphenyl)-11-(4-methylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-naphthalen-2-ylacetamide.

What is the SMILES notation for 2-[(1R,8R,9R)-8-(2-methoxyphenyl)-11-(4-methylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-naphthalen-2-ylacetamide?

The canonical SMILES for 2-[(1R,8R,9R)-8-(2-methoxyphenyl)-11-(4-methylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-naphthalen-2-ylacetamide is COc1ccccc1[C@@H]1c2sc(=O)n(CC(=O)Nc3ccc4ccccc4c3)c2S[C@H]2C(=O)N(c3ccc(C)cc3)C(=O)[C@@H]12.

What is the InChIKey of 2-[(1R,8R,9R)-8-(2-methoxyphenyl)-11-(4-methylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-naphthalen-2-ylacetamide?

The InChIKey is YPIOBRIEJOFSBY-YTCPBCGMSA-N. The full InChI is InChI=1S/C34H27N3O5S2/c1-19-11-15-23(16-12-19)37-31(39)28-27(24-9-5-6-10-25(24)42-2)30-33(43-29(28)32(37)40)36(34(41)44-30)18-26(38)35-22-14-13-20-7-3-4-8-21(20)17-22/h3-17,27-29H,18H2,1-2H3,(H,35,38)/t27-,28-,29+/m0/s1.

What are the key properties of 2-[(1R,8R,9R)-8-(2-methoxyphenyl)-11-(4-methylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-naphthalen-2-ylacetamide?

2-[(1R,8R,9R)-8-(2-methoxyphenyl)-11-(4-methylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-naphthalen-2-ylacetamide has a molecular weight of 621.74 g/mol, XLogP of 5.81, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1R,8R,9R)-8-(2-methoxyphenyl)-11-(4-methylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-naphthalen-2-ylacetamide is sourced from PubChem (CID 19247458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).