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

C31H26N4O8S2 — CID 19248484

About 2-[(1R,8R,9R)-8-(3,4-dimethoxyphenyl)-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-(2-methylphenyl)acetamide

2-[(1R,8R,9R)-8-(3,4-dimethoxyphenyl)-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-(2-methylphenyl)acetamide (PubChem CID 19248484) has the molecular formula C31H26N4O8S2 and a molecular weight of 646.70 g/mol. Its IUPAC name is 2-[(1R,8R,9R)-8-(3,4-dimethoxyphenyl)-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-(2-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(1R,8R,9R)-8-(3,4-dimethoxyphenyl)-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-(2-methylphenyl)acetamide
• PubChem CID: 19248484
• Molecular Formula: C31H26N4O8S2
• Molecular Weight: 646.70 g/mol
• Exact Mass: 646.12
• IUPAC Name: 2-[(1R,8R,9R)-8-(3,4-dimethoxyphenyl)-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-(2-methylphenyl)acetamide
• SMILES: COc1ccc([C@@H]2c3sc(=O)n(CC(=O)Nc4ccccc4C)c3S[C@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)[C@@H]23)cc1OC
• InChI: InChI=1S/C31H26N4O8S2/c1-16-6-4-5-7-20(16)32-23(36)15-33-30-27(45-31(33)39)24(17-8-13-21(42-2)22(14-17)43-3)25-26(44-30)29(38)34(28(25)37)18-9-11-19(12-10-18)35(40)41/h4-14,24-26H,15H2,1-3H3,(H,32,36)/t24-,25-,26+/m0/s1
• InChIKey: KAVJJUQBVGCURM-KKUQBAQOSA-N
• XLogP: 4.58
• TPSA: 150.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.70
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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-(3,4-dimethoxyphenyl)-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-(2-methylphenyl)acetamide?

The IUPAC name of 2-[(1R,8R,9R)-8-(3,4-dimethoxyphenyl)-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-(2-methylphenyl)acetamide (CID 19248484) is 2-[(1R,8R,9R)-8-(3,4-dimethoxyphenyl)-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-(2-methylphenyl)acetamide.

What is the SMILES notation for 2-[(1R,8R,9R)-8-(3,4-dimethoxyphenyl)-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-(2-methylphenyl)acetamide?

The canonical SMILES for 2-[(1R,8R,9R)-8-(3,4-dimethoxyphenyl)-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-(2-methylphenyl)acetamide is COc1ccc([C@@H]2c3sc(=O)n(CC(=O)Nc4ccccc4C)c3S[C@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)[C@@H]23)cc1OC.

What is the InChIKey of 2-[(1R,8R,9R)-8-(3,4-dimethoxyphenyl)-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-(2-methylphenyl)acetamide?

The InChIKey is KAVJJUQBVGCURM-KKUQBAQOSA-N. The full InChI is InChI=1S/C31H26N4O8S2/c1-16-6-4-5-7-20(16)32-23(36)15-33-30-27(45-31(33)39)24(17-8-13-21(42-2)22(14-17)43-3)25-26(44-30)29(38)34(28(25)37)18-9-11-19(12-10-18)35(40)41/h4-14,24-26H,15H2,1-3H3,(H,32,36)/t24-,25-,26+/m0/s1.

What are the key properties of 2-[(1R,8R,9R)-8-(3,4-dimethoxyphenyl)-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-(2-methylphenyl)acetamide?

2-[(1R,8R,9R)-8-(3,4-dimethoxyphenyl)-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-(2-methylphenyl)acetamide has a molecular weight of 646.70 g/mol, XLogP of 4.58, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1R,8R,9R)-8-(3,4-dimethoxyphenyl)-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-(2-methylphenyl)acetamide is sourced from PubChem (CID 19248484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).