2-[8-(4-tert-butylphenyl)-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-phenylacetamide

C32H28N4O6S2 — CID 16959920

About 2-[8-(4-tert-butylphenyl)-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-phenylacetamide

2-[8-(4-tert-butylphenyl)-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-phenylacetamide (PubChem CID 16959920) has the molecular formula C32H28N4O6S2 and a molecular weight of 628.73 g/mol. Its IUPAC name is 2-[8-(4-tert-butylphenyl)-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-phenylacetamide.

Molecular Properties

• Compound Name: 2-[8-(4-tert-butylphenyl)-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-phenylacetamide
• PubChem CID: 16959920
• Molecular Formula: C32H28N4O6S2
• Molecular Weight: 628.73 g/mol
• Exact Mass: 628.15
• IUPAC Name: 2-[8-(4-tert-butylphenyl)-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-phenylacetamide
• SMILES: CC(C)(C)c1ccc(C2c3sc(=O)n(CC(=O)Nc4ccccc4)c3SC3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)C32)cc1
• InChI: InChI=1S/C32H28N4O6S2/c1-32(2,3)19-11-9-18(10-12-19)24-25-26(29(39)35(28(25)38)21-13-15-22(16-14-21)36(41)42)43-30-27(24)44-31(40)34(30)17-23(37)33-20-7-5-4-6-8-20/h4-16,24-26H,17H2,1-3H3,(H,33,37)
• InChIKey: AZMADWPDWJBLQU-UHFFFAOYSA-N
• XLogP: 5.55
• TPSA: 131.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.73
LogP ≤ 5	5.55
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-[8-(4-tert-butylphenyl)-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-phenylacetamide?

The IUPAC name of 2-[8-(4-tert-butylphenyl)-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-phenylacetamide (CID 16959920) is 2-[8-(4-tert-butylphenyl)-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-phenylacetamide.

What is the SMILES notation for 2-[8-(4-tert-butylphenyl)-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-phenylacetamide?

The canonical SMILES for 2-[8-(4-tert-butylphenyl)-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-phenylacetamide is CC(C)(C)c1ccc(C2c3sc(=O)n(CC(=O)Nc4ccccc4)c3SC3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)C32)cc1.

What is the InChIKey of 2-[8-(4-tert-butylphenyl)-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-phenylacetamide?

The InChIKey is AZMADWPDWJBLQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28N4O6S2/c1-32(2,3)19-11-9-18(10-12-19)24-25-26(29(39)35(28(25)38)21-13-15-22(16-14-21)36(41)42)43-30-27(24)44-31(40)34(30)17-23(37)33-20-7-5-4-6-8-20/h4-16,24-26H,17H2,1-3H3,(H,33,37).

What are the key properties of 2-[8-(4-tert-butylphenyl)-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-phenylacetamide?

2-[8-(4-tert-butylphenyl)-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-phenylacetamide has a molecular weight of 628.73 g/mol, XLogP of 5.55, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[8-(4-tert-butylphenyl)-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-phenylacetamide is sourced from PubChem (CID 16959920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).