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

C33H30N4O10S3 — CID 19254370

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

ethyl 4-[(1R,8R,9R)-8-[3-ethoxy-4-[2-oxo-2-(4-sulfamoylanilino)ethoxy]phenyl]-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate (PubChem CID 19254370) has the molecular formula C33H30N4O10S3 and a molecular weight of 738.82 g/mol. Its IUPAC name is ethyl 4-[(1R,8R,9R)-8-[3-ethoxy-4-[2-oxo-2-(4-sulfamoylanilino)ethoxy]phenyl]-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[(1R,8R,9R)-8-[3-ethoxy-4-[2-oxo-2-(4-sulfamoylanilino)ethoxy]phenyl]-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate
• PubChem CID: 19254370
• Molecular Formula: C33H30N4O10S3
• Molecular Weight: 738.82 g/mol
• Exact Mass: 738.11
• IUPAC Name: ethyl 4-[(1R,8R,9R)-8-[3-ethoxy-4-[2-oxo-2-(4-sulfamoylanilino)ethoxy]phenyl]-5,10,12-trioxo-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(OCC(=O)Nc5ccc(S(N)(=O)=O)cc5)c(OCC)c4)c4sc(=O)[nH]c4S[C@H]3C2=O)cc1
• InChI: InChI=1S/C33H30N4O10S3/c1-3-45-23-15-18(7-14-22(23)47-16-24(38)35-19-8-12-21(13-9-19)50(34,43)44)25-26-28(48-29-27(25)49-33(42)36-29)31(40)37(30(26)39)20-10-5-17(6-11-20)32(41)46-4-2/h5-15,25-26,28H,3-4,16H2,1-2H3,(H,35,38)(H,36,42)(H2,34,43,44)/t25-,26-,28+/m0/s1
• InChIKey: WAFSWLPEJGQPAN-UNCTUWKVSA-N
• XLogP: 3.47
• TPSA: 204.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	738.82
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

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

The IUPAC name of ethyl 4-[(1R,8R,9R)-8-[3-ethoxy-4-[2-oxo-2-(4-sulfamoylanilino)ethoxy]phenyl]-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate (CID 19254370) is ethyl 4-[(1R,8R,9R)-8-[3-ethoxy-4-[2-oxo-2-(4-sulfamoylanilino)ethoxy]phenyl]-5,10,12-trioxo-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-[(1R,8R,9R)-8-[3-ethoxy-4-[2-oxo-2-(4-sulfamoylanilino)ethoxy]phenyl]-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate?

The canonical SMILES for ethyl 4-[(1R,8R,9R)-8-[3-ethoxy-4-[2-oxo-2-(4-sulfamoylanilino)ethoxy]phenyl]-5,10,12-trioxo-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(OCC(=O)Nc5ccc(S(N)(=O)=O)cc5)c(OCC)c4)c4sc(=O)[nH]c4S[C@H]3C2=O)cc1.

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

The InChIKey is WAFSWLPEJGQPAN-UNCTUWKVSA-N. The full InChI is InChI=1S/C33H30N4O10S3/c1-3-45-23-15-18(7-14-22(23)47-16-24(38)35-19-8-12-21(13-9-19)50(34,43)44)25-26-28(48-29-27(25)49-33(42)36-29)31(40)37(30(26)39)20-10-5-17(6-11-20)32(41)46-4-2/h5-15,25-26,28H,3-4,16H2,1-2H3,(H,35,38)(H,36,42)(H2,34,43,44)/t25-,26-,28+/m0/s1.

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

ethyl 4-[(1R,8R,9R)-8-[3-ethoxy-4-[2-oxo-2-(4-sulfamoylanilino)ethoxy]phenyl]-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate has a molecular weight of 738.82 g/mol, XLogP of 3.47, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[(1R,8R,9R)-8-[3-ethoxy-4-[2-oxo-2-(4-sulfamoylanilino)ethoxy]phenyl]-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate is sourced from PubChem (CID 19254370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).