ethyl 4-[[2-[4-chloro-2-[(1R,8R,9R)-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetyl]amino]benzoate

C31H24ClN3O7S2 — CID 19254909

About ethyl 4-[[2-[4-chloro-2-[(1R,8R,9R)-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetyl]amino]benzoate

ethyl 4-[[2-[4-chloro-2-[(1R,8R,9R)-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetyl]amino]benzoate (PubChem CID 19254909) has the molecular formula C31H24ClN3O7S2 and a molecular weight of 650.13 g/mol. Its IUPAC name is ethyl 4-[[2-[4-chloro-2-[(1R,8R,9R)-5,10,12-trioxo-11-phenyl-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-[4-chloro-2-[(1R,8R,9R)-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetyl]amino]benzoate
• PubChem CID: 19254909
• Molecular Formula: C31H24ClN3O7S2
• Molecular Weight: 650.13 g/mol
• Exact Mass: 649.07
• IUPAC Name: ethyl 4-[[2-[4-chloro-2-[(1R,8R,9R)-5,10,12-trioxo-11-phenyl-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)COc2ccc(Cl)cc2[C@@H]2c3sc(=O)[nH]c3S[C@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]23)cc1
• InChI: InChI=1S/C31H24ClN3O7S2/c1-2-41-30(39)16-8-11-18(12-9-16)33-22(36)15-42-21-13-10-17(32)14-20(21)23-24-26(43-27-25(23)44-31(40)34-27)29(38)35(28(24)37)19-6-4-3-5-7-19/h3-14,23-24,26H,2,15H2,1H3,(H,33,36)(H,34,40)/t23-,24-,26+/m0/s1
• InChIKey: OKUUNZBUIAAOLS-KYPHJKQUSA-N
• XLogP: 5.08
• TPSA: 134.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.13
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiaz_ene_E(8)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[4-chloro-2-[(1R,8R,9R)-5,10,12-trioxo-11-phenyl-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-[4-chloro-2-[(1R,8R,9R)-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetyl]amino]benzoate (CID 19254909) is ethyl 4-[[2-[4-chloro-2-[(1R,8R,9R)-5,10,12-trioxo-11-phenyl-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-[4-chloro-2-[(1R,8R,9R)-5,10,12-trioxo-11-phenyl-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-[4-chloro-2-[(1R,8R,9R)-5,10,12-trioxo-11-phenyl-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)COc2ccc(Cl)cc2[C@@H]2c3sc(=O)[nH]c3S[C@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]23)cc1.

What is the InChIKey of ethyl 4-[[2-[4-chloro-2-[(1R,8R,9R)-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetyl]amino]benzoate?

The InChIKey is OKUUNZBUIAAOLS-KYPHJKQUSA-N. The full InChI is InChI=1S/C31H24ClN3O7S2/c1-2-41-30(39)16-8-11-18(12-9-16)33-22(36)15-42-21-13-10-17(32)14-20(21)23-24-26(43-27-25(23)44-31(40)34-27)29(38)35(28(24)37)19-6-4-3-5-7-19/h3-14,23-24,26H,2,15H2,1H3,(H,33,36)(H,34,40)/t23-,24-,26+/m0/s1.

What are the key properties of ethyl 4-[[2-[4-chloro-2-[(1R,8R,9R)-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetyl]amino]benzoate?

ethyl 4-[[2-[4-chloro-2-[(1R,8R,9R)-5,10,12-trioxo-11-phenyl-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 650.13 g/mol, XLogP of 5.08, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[[2-[4-chloro-2-[(1R,8R,9R)-5,10,12-trioxo-11-phenyl-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 19254909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).