ethyl 4-[[2-[11-(4-chlorophenyl)-8-(2,3-dichlorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetyl]amino]benzoate

C31H22Cl3N3O6S2 — CID 43847147

About ethyl 4-[[2-[11-(4-chlorophenyl)-8-(2,3-dichlorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetyl]amino]benzoate

ethyl 4-[[2-[11-(4-chlorophenyl)-8-(2,3-dichlorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetyl]amino]benzoate (PubChem CID 43847147) has the molecular formula C31H22Cl3N3O6S2 and a molecular weight of 703.03 g/mol. Its IUPAC name is ethyl 4-[[2-[11-(4-chlorophenyl)-8-(2,3-dichlorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetyl]amino]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[[2-[11-(4-chlorophenyl)-8-(2,3-dichlorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetyl]amino]benzoate
• PubChem CID: 43847147
• Molecular Formula: C31H22Cl3N3O6S2
• Molecular Weight: 703.03 g/mol
• Exact Mass: 701.00
• IUPAC Name: ethyl 4-[[2-[11-(4-chlorophenyl)-8-(2,3-dichlorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetyl]amino]benzoate
• SMILES: CCOC(=O)c1ccc(NC(=O)Cn2c3c(sc2=O)C(c2cccc(Cl)c2Cl)C2C(=O)N(c4ccc(Cl)cc4)C(=O)C2S3)cc1
• InChI: InChI=1S/C31H22Cl3N3O6S2/c1-2-43-30(41)15-6-10-17(11-7-15)35-21(38)14-36-29-26(45-31(36)42)22(19-4-3-5-20(33)24(19)34)23-25(44-29)28(40)37(27(23)39)18-12-8-16(32)9-13-18/h3-13,22-23,25H,2,14H2,1H3,(H,35,38)
• InChIKey: XROQDNWMPJKUCZ-UHFFFAOYSA-N
• XLogP: 6.48
• TPSA: 114.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	703.03
LogP ≤ 5	6.48
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': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[11-(4-chlorophenyl)-8-(2,3-dichlorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetyl]amino]benzoate?

The IUPAC name of ethyl 4-[[2-[11-(4-chlorophenyl)-8-(2,3-dichlorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetyl]amino]benzoate (CID 43847147) is ethyl 4-[[2-[11-(4-chlorophenyl)-8-(2,3-dichlorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetyl]amino]benzoate.

What is the SMILES notation for ethyl 4-[[2-[11-(4-chlorophenyl)-8-(2,3-dichlorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetyl]amino]benzoate?

The canonical SMILES for ethyl 4-[[2-[11-(4-chlorophenyl)-8-(2,3-dichlorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)Cn2c3c(sc2=O)C(c2cccc(Cl)c2Cl)C2C(=O)N(c4ccc(Cl)cc4)C(=O)C2S3)cc1.

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

The InChIKey is XROQDNWMPJKUCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22Cl3N3O6S2/c1-2-43-30(41)15-6-10-17(11-7-15)35-21(38)14-36-29-26(45-31(36)42)22(19-4-3-5-20(33)24(19)34)23-25(44-29)28(40)37(27(23)39)18-12-8-16(32)9-13-18/h3-13,22-23,25H,2,14H2,1H3,(H,35,38).

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

ethyl 4-[[2-[11-(4-chlorophenyl)-8-(2,3-dichlorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetyl]amino]benzoate has a molecular weight of 703.03 g/mol, XLogP of 6.48, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[[2-[11-(4-chlorophenyl)-8-(2,3-dichlorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetyl]amino]benzoate is sourced from PubChem (CID 43847147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).