ethyl 4-[8-[4-(diethylamino)phenyl]-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

C35H35N5O8S3 — CID 43847350

About ethyl 4-[8-[4-(diethylamino)phenyl]-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-[8-[4-(diethylamino)phenyl]-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 43847350) has the molecular formula C35H35N5O8S3 and a molecular weight of 749.89 g/mol. Its IUPAC name is ethyl 4-[8-[4-(diethylamino)phenyl]-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-[8-[4-(diethylamino)phenyl]-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: 43847350
• Molecular Formula: C35H35N5O8S3
• Molecular Weight: 749.89 g/mol
• Exact Mass: 749.16
• IUPAC Name: ethyl 4-[8-[4-(diethylamino)phenyl]-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)C3Sc4c(sc(=O)n4CC(=O)Nc4ccc(S(N)(=O)=O)cc4)C(c4ccc(N(CC)CC)cc4)C3C2=O)cc1
• InChI: InChI=1S/C35H35N5O8S3/c1-4-38(5-2)23-13-7-20(8-14-23)27-28-29(32(43)40(31(28)42)24-15-9-21(10-16-24)34(44)48-6-3)49-33-30(27)50-35(45)39(33)19-26(41)37-22-11-17-25(18-12-22)51(36,46)47/h7-18,27-29H,4-6,19H2,1-3H3,(H,37,41)(H2,36,46,47)
• InChIKey: IZYBGLZKKLABJG-UHFFFAOYSA-N
• XLogP: 4.01
• TPSA: 178.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	749.89
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'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-[8-[4-(diethylamino)phenyl]-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-[8-[4-(diethylamino)phenyl]-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 43847350) is ethyl 4-[8-[4-(diethylamino)phenyl]-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-[8-[4-(diethylamino)phenyl]-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-[8-[4-(diethylamino)phenyl]-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)C3Sc4c(sc(=O)n4CC(=O)Nc4ccc(S(N)(=O)=O)cc4)C(c4ccc(N(CC)CC)cc4)C3C2=O)cc1.

What is the InChIKey of ethyl 4-[8-[4-(diethylamino)phenyl]-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 IZYBGLZKKLABJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35N5O8S3/c1-4-38(5-2)23-13-7-20(8-14-23)27-28-29(32(43)40(31(28)42)24-15-9-21(10-16-24)34(44)48-6-3)49-33-30(27)50-35(45)39(33)19-26(41)37-22-11-17-25(18-12-22)51(36,46)47/h7-18,27-29H,4-6,19H2,1-3H3,(H,37,41)(H2,36,46,47).

What are the key properties of ethyl 4-[8-[4-(diethylamino)phenyl]-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-[8-[4-(diethylamino)phenyl]-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 749.89 g/mol, XLogP of 4.01, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[8-[4-(diethylamino)phenyl]-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 43847350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).