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

C29H20Cl3N3O5S2 — CID 19249088

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

2-[(1R,8R,9R)-8-(4-chlorophenyl)-11-(4-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(3,4-dichlorophenyl)acetamide (PubChem CID 19249088) has the molecular formula C29H20Cl3N3O5S2 and a molecular weight of 660.99 g/mol. Its IUPAC name is 2-[(1R,8R,9R)-8-(4-chlorophenyl)-11-(4-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(3,4-dichlorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(1R,8R,9R)-8-(4-chlorophenyl)-11-(4-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(3,4-dichlorophenyl)acetamide
• PubChem CID: 19249088
• Molecular Formula: C29H20Cl3N3O5S2
• Molecular Weight: 660.99 g/mol
• Exact Mass: 658.99
• IUPAC Name: 2-[(1R,8R,9R)-8-(4-chlorophenyl)-11-(4-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(3,4-dichlorophenyl)acetamide
• SMILES: COc1ccc(N2C(=O)[C@H]3[C@H](c4ccc(Cl)cc4)c4sc(=O)n(CC(=O)Nc5ccc(Cl)c(Cl)c5)c4S[C@H]3C2=O)cc1
• InChI: InChI=1S/C29H20Cl3N3O5S2/c1-40-18-9-7-17(8-10-18)35-26(37)23-22(14-2-4-15(30)5-3-14)25-28(41-24(23)27(35)38)34(29(39)42-25)13-21(36)33-16-6-11-19(31)20(32)12-16/h2-12,22-24H,13H2,1H3,(H,33,36)/t22-,23-,24+/m0/s1
• InChIKey: VEFVOOYTKIIIPC-KMDXXIMOSA-N
• XLogP: 6.31
• TPSA: 97.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.99
LogP ≤ 5	6.31
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-(4-chlorophenyl)-11-(4-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(3,4-dichlorophenyl)acetamide?

The IUPAC name of 2-[(1R,8R,9R)-8-(4-chlorophenyl)-11-(4-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(3,4-dichlorophenyl)acetamide (CID 19249088) is 2-[(1R,8R,9R)-8-(4-chlorophenyl)-11-(4-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(3,4-dichlorophenyl)acetamide.

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

The canonical SMILES for 2-[(1R,8R,9R)-8-(4-chlorophenyl)-11-(4-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(3,4-dichlorophenyl)acetamide is COc1ccc(N2C(=O)[C@H]3[C@H](c4ccc(Cl)cc4)c4sc(=O)n(CC(=O)Nc5ccc(Cl)c(Cl)c5)c4S[C@H]3C2=O)cc1.

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

The InChIKey is VEFVOOYTKIIIPC-KMDXXIMOSA-N. The full InChI is InChI=1S/C29H20Cl3N3O5S2/c1-40-18-9-7-17(8-10-18)35-26(37)23-22(14-2-4-15(30)5-3-14)25-28(41-24(23)27(35)38)34(29(39)42-25)13-21(36)33-16-6-11-19(31)20(32)12-16/h2-12,22-24H,13H2,1H3,(H,33,36)/t22-,23-,24+/m0/s1.

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

2-[(1R,8R,9R)-8-(4-chlorophenyl)-11-(4-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(3,4-dichlorophenyl)acetamide has a molecular weight of 660.99 g/mol, XLogP of 6.31, 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-(4-chlorophenyl)-11-(4-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(3,4-dichlorophenyl)acetamide is sourced from PubChem (CID 19249088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).