2-[(8R)-8-(4-chlorophenyl)-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-(4-methylphenyl)acetamide

C29H21ClN4O6S2 — CID 43846262

About 2-[(8R)-8-(4-chlorophenyl)-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-(4-methylphenyl)acetamide

2-[(8R)-8-(4-chlorophenyl)-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-(4-methylphenyl)acetamide (PubChem CID 43846262) has the molecular formula C29H21ClN4O6S2 and a molecular weight of 621.10 g/mol. Its IUPAC name is 2-[(8R)-8-(4-chlorophenyl)-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-(4-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(8R)-8-(4-chlorophenyl)-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-(4-methylphenyl)acetamide
• PubChem CID: 43846262
• Molecular Formula: C29H21ClN4O6S2
• Molecular Weight: 621.10 g/mol
• Exact Mass: 620.06
• IUPAC Name: 2-[(8R)-8-(4-chlorophenyl)-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-(4-methylphenyl)acetamide
• SMILES: Cc1ccc(NC(=O)Cn2c3c(sc2=O)[C@@H](c2ccc(Cl)cc2)C2C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)C2S3)cc1
• InChI: InChI=1S/C29H21ClN4O6S2/c1-15-2-8-18(9-3-15)31-21(35)14-32-28-25(42-29(32)38)22(16-4-6-17(30)7-5-16)23-24(41-28)27(37)33(26(23)36)19-10-12-20(13-11-19)34(39)40/h2-13,22-24H,14H2,1H3,(H,31,35)/t22-,23?,24?/m0/s1
• InChIKey: ONIDBXTUMNKLHQ-BOMBAVFCSA-N
• XLogP: 5.21
• TPSA: 131.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.10
LogP ≤ 5	5.21
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-[(8R)-8-(4-chlorophenyl)-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-(4-methylphenyl)acetamide?

The IUPAC name of 2-[(8R)-8-(4-chlorophenyl)-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-(4-methylphenyl)acetamide (CID 43846262) is 2-[(8R)-8-(4-chlorophenyl)-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-(4-methylphenyl)acetamide.

What is the SMILES notation for 2-[(8R)-8-(4-chlorophenyl)-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-(4-methylphenyl)acetamide?

The canonical SMILES for 2-[(8R)-8-(4-chlorophenyl)-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-(4-methylphenyl)acetamide is Cc1ccc(NC(=O)Cn2c3c(sc2=O)[C@@H](c2ccc(Cl)cc2)C2C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)C2S3)cc1.

What is the InChIKey of 2-[(8R)-8-(4-chlorophenyl)-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-(4-methylphenyl)acetamide?

The InChIKey is ONIDBXTUMNKLHQ-BOMBAVFCSA-N. The full InChI is InChI=1S/C29H21ClN4O6S2/c1-15-2-8-18(9-3-15)31-21(35)14-32-28-25(42-29(32)38)22(16-4-6-17(30)7-5-16)23-24(41-28)27(37)33(26(23)36)19-10-12-20(13-11-19)34(39)40/h2-13,22-24H,14H2,1H3,(H,31,35)/t22-,23?,24?/m0/s1.

What are the key properties of 2-[(8R)-8-(4-chlorophenyl)-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-(4-methylphenyl)acetamide?

2-[(8R)-8-(4-chlorophenyl)-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-(4-methylphenyl)acetamide has a molecular weight of 621.10 g/mol, XLogP of 5.21, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(8R)-8-(4-chlorophenyl)-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-(4-methylphenyl)acetamide is sourced from PubChem (CID 43846262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).