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

C34H27N3O6S2 — CID 19249055

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

2-[(1R,8R,9R)-8,11-bis(4-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-naphthalen-1-ylacetamide (PubChem CID 19249055) has the molecular formula C34H27N3O6S2 and a molecular weight of 637.74 g/mol. Its IUPAC name is 2-[(1R,8R,9R)-8,11-bis(4-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-naphthalen-1-ylacetamide.

Molecular Properties

• Compound Name: 2-[(1R,8R,9R)-8,11-bis(4-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-naphthalen-1-ylacetamide
• PubChem CID: 19249055
• Molecular Formula: C34H27N3O6S2
• Molecular Weight: 637.74 g/mol
• Exact Mass: 637.13
• IUPAC Name: 2-[(1R,8R,9R)-8,11-bis(4-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-naphthalen-1-ylacetamide
• SMILES: COc1ccc([C@@H]2c3sc(=O)n(CC(=O)Nc4cccc5ccccc45)c3S[C@H]3C(=O)N(c4ccc(OC)cc4)C(=O)[C@@H]23)cc1
• InChI: InChI=1S/C34H27N3O6S2/c1-42-22-14-10-20(11-15-22)27-28-29(32(40)37(31(28)39)21-12-16-23(43-2)17-13-21)44-33-30(27)45-34(41)36(33)18-26(38)35-25-9-5-7-19-6-3-4-8-24(19)25/h3-17,27-29H,18H2,1-2H3,(H,35,38)/t27-,28-,29+/m0/s1
• InChIKey: PGAYYUHECMZEGU-YTCPBCGMSA-N
• XLogP: 5.51
• TPSA: 106.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.74
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	1
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 2-[(1R,8R,9R)-8,11-bis(4-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-naphthalen-1-ylacetamide?

The IUPAC name of 2-[(1R,8R,9R)-8,11-bis(4-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-naphthalen-1-ylacetamide (CID 19249055) is 2-[(1R,8R,9R)-8,11-bis(4-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-naphthalen-1-ylacetamide.

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

The canonical SMILES for 2-[(1R,8R,9R)-8,11-bis(4-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-naphthalen-1-ylacetamide is COc1ccc([C@@H]2c3sc(=O)n(CC(=O)Nc4cccc5ccccc45)c3S[C@H]3C(=O)N(c4ccc(OC)cc4)C(=O)[C@@H]23)cc1.

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

The InChIKey is PGAYYUHECMZEGU-YTCPBCGMSA-N. The full InChI is InChI=1S/C34H27N3O6S2/c1-42-22-14-10-20(11-15-22)27-28-29(32(40)37(31(28)39)21-12-16-23(43-2)17-13-21)44-33-30(27)45-34(41)36(33)18-26(38)35-25-9-5-7-19-6-3-4-8-24(19)25/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)-8,11-bis(4-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-naphthalen-1-ylacetamide?

2-[(1R,8R,9R)-8,11-bis(4-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-naphthalen-1-ylacetamide has a molecular weight of 637.74 g/mol, XLogP of 5.51, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1R,8R,9R)-8,11-bis(4-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-naphthalen-1-ylacetamide is sourced from PubChem (CID 19249055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).