ethyl 4-[[2-[3-[(1R,8R,9R)-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]acetyl]amino]benzoate

C31H24N4O9S2 — CID 19254459

About ethyl 4-[[2-[3-[(1R,8R,9R)-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]acetyl]amino]benzoate

ethyl 4-[[2-[3-[(1R,8R,9R)-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]acetyl]amino]benzoate (PubChem CID 19254459) has the molecular formula C31H24N4O9S2 and a molecular weight of 660.69 g/mol. Its IUPAC name is ethyl 4-[[2-[3-[(1R,8R,9R)-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]acetyl]amino]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[[2-[3-[(1R,8R,9R)-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]acetyl]amino]benzoate
• PubChem CID: 19254459
• Molecular Formula: C31H24N4O9S2
• Molecular Weight: 660.69 g/mol
• Exact Mass: 660.10
• IUPAC Name: ethyl 4-[[2-[3-[(1R,8R,9R)-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]acetyl]amino]benzoate
• SMILES: CCOC(=O)c1ccc(NC(=O)COc2cccc([C@@H]3c4sc(=O)[nH]c4S[C@H]4C(=O)N(c5ccc([N+](=O)[O-])cc5)C(=O)[C@@H]34)c2)cc1
• InChI: InChI=1S/C31H24N4O9S2/c1-2-43-30(39)16-6-8-18(9-7-16)32-22(36)15-44-21-5-3-4-17(14-21)23-24-26(45-27-25(23)46-31(40)33-27)29(38)34(28(24)37)19-10-12-20(13-11-19)35(41)42/h3-14,23-24,26H,2,15H2,1H3,(H,32,36)(H,33,40)/t23-,24-,26+/m0/s1
• InChIKey: VLKWXEUEBZAIKR-KYPHJKQUSA-N
• XLogP: 4.33
• TPSA: 178.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.69
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	2
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 ethyl 4-[[2-[3-[(1R,8R,9R)-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]acetyl]amino]benzoate?

The IUPAC name of ethyl 4-[[2-[3-[(1R,8R,9R)-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]acetyl]amino]benzoate (CID 19254459) is ethyl 4-[[2-[3-[(1R,8R,9R)-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]acetyl]amino]benzoate.

What is the SMILES notation for ethyl 4-[[2-[3-[(1R,8R,9R)-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]acetyl]amino]benzoate?

The canonical SMILES for ethyl 4-[[2-[3-[(1R,8R,9R)-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]acetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)COc2cccc([C@@H]3c4sc(=O)[nH]c4S[C@H]4C(=O)N(c5ccc([N+](=O)[O-])cc5)C(=O)[C@@H]34)c2)cc1.

What is the InChIKey of ethyl 4-[[2-[3-[(1R,8R,9R)-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]acetyl]amino]benzoate?

The InChIKey is VLKWXEUEBZAIKR-KYPHJKQUSA-N. The full InChI is InChI=1S/C31H24N4O9S2/c1-2-43-30(39)16-6-8-18(9-7-16)32-22(36)15-44-21-5-3-4-17(14-21)23-24-26(45-27-25(23)46-31(40)33-27)29(38)34(28(24)37)19-10-12-20(13-11-19)35(41)42/h3-14,23-24,26H,2,15H2,1H3,(H,32,36)(H,33,40)/t23-,24-,26+/m0/s1.

What are the key properties of ethyl 4-[[2-[3-[(1R,8R,9R)-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]acetyl]amino]benzoate?

ethyl 4-[[2-[3-[(1R,8R,9R)-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]acetyl]amino]benzoate has a molecular weight of 660.69 g/mol, XLogP of 4.33, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[[2-[3-[(1R,8R,9R)-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]acetyl]amino]benzoate is sourced from PubChem (CID 19254459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).