2-[2-ethoxy-4-[(8S)-11-(4-nitrophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-(4-methylphenyl)acetamide

C31H26N4O8S2 — CID 78580096

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

2-[2-ethoxy-4-[(8S)-11-(4-nitrophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-(4-methylphenyl)acetamide (PubChem CID 78580096) has the molecular formula C31H26N4O8S2 and a molecular weight of 646.70 g/mol. Its IUPAC name is 2-[2-ethoxy-4-[(8S)-11-(4-nitrophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-(4-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[2-ethoxy-4-[(8S)-11-(4-nitrophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-(4-methylphenyl)acetamide
• PubChem CID: 78580096
• Molecular Formula: C31H26N4O8S2
• Molecular Weight: 646.70 g/mol
• Exact Mass: 646.12
• IUPAC Name: 2-[2-ethoxy-4-[(8S)-11-(4-nitrophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-(4-methylphenyl)acetamide
• SMILES: CCOc1cc([C@H]2c3sc(=O)[nH]c3SC3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)C32)ccc1OCC(=O)Nc1ccc(C)cc1
• InChI: InChI=1S/C31H26N4O8S2/c1-3-42-22-14-17(6-13-21(22)43-15-23(36)32-18-7-4-16(2)5-8-18)24-25-27(44-28-26(24)45-31(39)33-28)30(38)34(29(25)37)19-9-11-20(12-10-19)35(40)41/h4-14,24-25,27H,3,15H2,1-2H3,(H,32,36)(H,33,39)/t24-,25?,27?/m1/s1
• InChIKey: SGVLLVOVXRADJL-VTRCLXOYSA-N
• XLogP: 4.87
• TPSA: 160.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	646.70
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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-[2-ethoxy-4-[(8S)-11-(4-nitrophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-(4-methylphenyl)acetamide?

The IUPAC name of 2-[2-ethoxy-4-[(8S)-11-(4-nitrophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-(4-methylphenyl)acetamide (CID 78580096) is 2-[2-ethoxy-4-[(8S)-11-(4-nitrophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-(4-methylphenyl)acetamide.

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

The canonical SMILES for 2-[2-ethoxy-4-[(8S)-11-(4-nitrophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-(4-methylphenyl)acetamide is CCOc1cc([C@H]2c3sc(=O)[nH]c3SC3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)C32)ccc1OCC(=O)Nc1ccc(C)cc1.

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

The InChIKey is SGVLLVOVXRADJL-VTRCLXOYSA-N. The full InChI is InChI=1S/C31H26N4O8S2/c1-3-42-22-14-17(6-13-21(22)43-15-23(36)32-18-7-4-16(2)5-8-18)24-25-27(44-28-26(24)45-31(39)33-28)30(38)34(29(25)37)19-9-11-20(12-10-19)35(40)41/h4-14,24-25,27H,3,15H2,1-2H3,(H,32,36)(H,33,39)/t24-,25?,27?/m1/s1.

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

2-[2-ethoxy-4-[(8S)-11-(4-nitrophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-(4-methylphenyl)acetamide has a molecular weight of 646.70 g/mol, XLogP of 4.87, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-ethoxy-4-[(8S)-11-(4-nitrophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 78580096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).