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

C31H23ClN4O8S2 — CID 16959943

About ethyl 4-[[2-[8-(4-chlorophenyl)-11-(4-nitrophenyl)-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-[8-(4-chlorophenyl)-11-(4-nitrophenyl)-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 16959943) has the molecular formula C31H23ClN4O8S2 and a molecular weight of 679.13 g/mol. Its IUPAC name is ethyl 4-[[2-[8-(4-chlorophenyl)-11-(4-nitrophenyl)-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-[8-(4-chlorophenyl)-11-(4-nitrophenyl)-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: 16959943
• Molecular Formula: C31H23ClN4O8S2
• Molecular Weight: 679.13 g/mol
• Exact Mass: 678.06
• IUPAC Name: ethyl 4-[[2-[8-(4-chlorophenyl)-11-(4-nitrophenyl)-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(c2ccc(Cl)cc2)C2C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)C2S3)cc1
• InChI: InChI=1S/C31H23ClN4O8S2/c1-2-44-30(40)17-5-9-19(10-6-17)33-22(37)15-34-29-26(46-31(34)41)23(16-3-7-18(32)8-4-16)24-25(45-29)28(39)35(27(24)38)20-11-13-21(14-12-20)36(42)43/h3-14,23-25H,2,15H2,1H3,(H,33,37)
• InChIKey: PSOXXDOCETZQQV-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 157.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	679.13
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	1
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-[8-(4-chlorophenyl)-11-(4-nitrophenyl)-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-[8-(4-chlorophenyl)-11-(4-nitrophenyl)-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 16959943) is ethyl 4-[[2-[8-(4-chlorophenyl)-11-(4-nitrophenyl)-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-[8-(4-chlorophenyl)-11-(4-nitrophenyl)-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-[8-(4-chlorophenyl)-11-(4-nitrophenyl)-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(c2ccc(Cl)cc2)C2C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)C2S3)cc1.

What is the InChIKey of ethyl 4-[[2-[8-(4-chlorophenyl)-11-(4-nitrophenyl)-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 PSOXXDOCETZQQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23ClN4O8S2/c1-2-44-30(40)17-5-9-19(10-6-17)33-22(37)15-34-29-26(46-31(34)41)23(16-3-7-18(32)8-4-16)24-25(45-29)28(39)35(27(24)38)20-11-13-21(14-12-20)36(42)43/h3-14,23-25H,2,15H2,1H3,(H,33,37).

What are the key properties of ethyl 4-[[2-[8-(4-chlorophenyl)-11-(4-nitrophenyl)-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-[8-(4-chlorophenyl)-11-(4-nitrophenyl)-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 679.13 g/mol, XLogP of 5.08, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[[2-[8-(4-chlorophenyl)-11-(4-nitrophenyl)-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 16959943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).