ethyl 4-[(1S,8R,9S)-8-(4-chlorophenyl)-5,10,12-trioxo-4-[2-oxo-2-(4-sulfamoylanilino)ethyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate

C31H25ClN4O8S3 — CID 18862468

About ethyl 4-[(1S,8R,9S)-8-(4-chlorophenyl)-5,10,12-trioxo-4-[2-oxo-2-(4-sulfamoylanilino)ethyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate

ethyl 4-[(1S,8R,9S)-8-(4-chlorophenyl)-5,10,12-trioxo-4-[2-oxo-2-(4-sulfamoylanilino)ethyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate (PubChem CID 18862468) has the molecular formula C31H25ClN4O8S3 and a molecular weight of 713.22 g/mol. Its IUPAC name is ethyl 4-[(1S,8R,9S)-8-(4-chlorophenyl)-5,10,12-trioxo-4-[2-oxo-2-(4-sulfamoylanilino)ethyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[(1S,8R,9S)-8-(4-chlorophenyl)-5,10,12-trioxo-4-[2-oxo-2-(4-sulfamoylanilino)ethyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate
• PubChem CID: 18862468
• Molecular Formula: C31H25ClN4O8S3
• Molecular Weight: 713.22 g/mol
• Exact Mass: 712.05
• IUPAC Name: ethyl 4-[(1S,8R,9S)-8-(4-chlorophenyl)-5,10,12-trioxo-4-[2-oxo-2-(4-sulfamoylanilino)ethyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate
• SMILES: CCOC(=O)c1ccc(N2C(=O)[C@@H]3[C@H](c4ccc(Cl)cc4)c4sc(=O)n(CC(=O)Nc5ccc(S(N)(=O)=O)cc5)c4S[C@@H]3C2=O)cc1
• InChI: InChI=1S/C31H25ClN4O8S3/c1-2-44-30(40)17-5-11-20(12-6-17)36-27(38)24-23(16-3-7-18(32)8-4-16)26-29(45-25(24)28(36)39)35(31(41)46-26)15-22(37)34-19-9-13-21(14-10-19)47(33,42)43/h3-14,23-25H,2,15H2,1H3,(H,34,37)(H2,33,42,43)/t23-,24+,25-/m0/s1
• InChIKey: PZENYEQKIZGHBX-GVAUOCQISA-N
• XLogP: 3.82
• TPSA: 174.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	713.22
LogP ≤ 5	3.82
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': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(1S,8R,9S)-8-(4-chlorophenyl)-5,10,12-trioxo-4-[2-oxo-2-(4-sulfamoylanilino)ethyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate?

The IUPAC name of ethyl 4-[(1S,8R,9S)-8-(4-chlorophenyl)-5,10,12-trioxo-4-[2-oxo-2-(4-sulfamoylanilino)ethyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate (CID 18862468) is ethyl 4-[(1S,8R,9S)-8-(4-chlorophenyl)-5,10,12-trioxo-4-[2-oxo-2-(4-sulfamoylanilino)ethyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate.

What is the SMILES notation for ethyl 4-[(1S,8R,9S)-8-(4-chlorophenyl)-5,10,12-trioxo-4-[2-oxo-2-(4-sulfamoylanilino)ethyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate?

The canonical SMILES for ethyl 4-[(1S,8R,9S)-8-(4-chlorophenyl)-5,10,12-trioxo-4-[2-oxo-2-(4-sulfamoylanilino)ethyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate is CCOC(=O)c1ccc(N2C(=O)[C@@H]3[C@H](c4ccc(Cl)cc4)c4sc(=O)n(CC(=O)Nc5ccc(S(N)(=O)=O)cc5)c4S[C@@H]3C2=O)cc1.

What is the InChIKey of ethyl 4-[(1S,8R,9S)-8-(4-chlorophenyl)-5,10,12-trioxo-4-[2-oxo-2-(4-sulfamoylanilino)ethyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate?

The InChIKey is PZENYEQKIZGHBX-GVAUOCQISA-N. The full InChI is InChI=1S/C31H25ClN4O8S3/c1-2-44-30(40)17-5-11-20(12-6-17)36-27(38)24-23(16-3-7-18(32)8-4-16)26-29(45-25(24)28(36)39)35(31(41)46-26)15-22(37)34-19-9-13-21(14-10-19)47(33,42)43/h3-14,23-25H,2,15H2,1H3,(H,34,37)(H2,33,42,43)/t23-,24+,25-/m0/s1.

What are the key properties of ethyl 4-[(1S,8R,9S)-8-(4-chlorophenyl)-5,10,12-trioxo-4-[2-oxo-2-(4-sulfamoylanilino)ethyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate?

ethyl 4-[(1S,8R,9S)-8-(4-chlorophenyl)-5,10,12-trioxo-4-[2-oxo-2-(4-sulfamoylanilino)ethyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate has a molecular weight of 713.22 g/mol, XLogP of 3.82, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[(1S,8R,9S)-8-(4-chlorophenyl)-5,10,12-trioxo-4-[2-oxo-2-(4-sulfamoylanilino)ethyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate is sourced from PubChem (CID 18862468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).