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

C29H20Cl2N4O6S2 — CID 19248476

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

2-[(1R,8R,9R)-8-(2,3-dichlorophenyl)-11-(4-nitrophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(3-methylphenyl)acetamide (PubChem CID 19248476) has the molecular formula C29H20Cl2N4O6S2 and a molecular weight of 655.54 g/mol. Its IUPAC name is 2-[(1R,8R,9R)-8-(2,3-dichlorophenyl)-11-(4-nitrophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(3-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(1R,8R,9R)-8-(2,3-dichlorophenyl)-11-(4-nitrophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(3-methylphenyl)acetamide
• PubChem CID: 19248476
• Molecular Formula: C29H20Cl2N4O6S2
• Molecular Weight: 655.54 g/mol
• Exact Mass: 654.02
• IUPAC Name: 2-[(1R,8R,9R)-8-(2,3-dichlorophenyl)-11-(4-nitrophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(3-methylphenyl)acetamide
• SMILES: Cc1cccc(NC(=O)Cn2c3c(sc2=O)[C@@H](c2cccc(Cl)c2Cl)[C@@H]2C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)[C@@H]2S3)c1
• InChI: InChI=1S/C29H20Cl2N4O6S2/c1-14-4-2-5-15(12-14)32-20(36)13-33-28-25(43-29(33)39)21(18-6-3-7-19(30)23(18)31)22-24(42-28)27(38)34(26(22)37)16-8-10-17(11-9-16)35(40)41/h2-12,21-22,24H,13H2,1H3,(H,32,36)/t21-,22-,24+/m0/s1
• InChIKey: YZYZAUIUBSJBQL-WPFOTENUSA-N
• XLogP: 5.87
• TPSA: 131.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.54
LogP ≤ 5	5.87
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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[(1R,8R,9R)-8-(2,3-dichlorophenyl)-11-(4-nitrophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(3-methylphenyl)acetamide (CID 19248476) is 2-[(1R,8R,9R)-8-(2,3-dichlorophenyl)-11-(4-nitrophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(3-methylphenyl)acetamide.

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

The canonical SMILES for 2-[(1R,8R,9R)-8-(2,3-dichlorophenyl)-11-(4-nitrophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(3-methylphenyl)acetamide is Cc1cccc(NC(=O)Cn2c3c(sc2=O)[C@@H](c2cccc(Cl)c2Cl)[C@@H]2C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)[C@@H]2S3)c1.

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

The InChIKey is YZYZAUIUBSJBQL-WPFOTENUSA-N. The full InChI is InChI=1S/C29H20Cl2N4O6S2/c1-14-4-2-5-15(12-14)32-20(36)13-33-28-25(43-29(33)39)21(18-6-3-7-19(30)23(18)31)22-24(42-28)27(38)34(26(22)37)16-8-10-17(11-9-16)35(40)41/h2-12,21-22,24H,13H2,1H3,(H,32,36)/t21-,22-,24+/m0/s1.

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

2-[(1R,8R,9R)-8-(2,3-dichlorophenyl)-11-(4-nitrophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(3-methylphenyl)acetamide has a molecular weight of 655.54 g/mol, XLogP of 5.87, 6 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-(2,3-dichlorophenyl)-11-(4-nitrophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(3-methylphenyl)acetamide is sourced from PubChem (CID 19248476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).