ethyl 4-[(1R,8R,9R)-8-(furan-2-yl)-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

C29H24N4O9S3 — CID 19248120

About ethyl 4-[(1R,8R,9R)-8-(furan-2-yl)-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-[(1R,8R,9R)-8-(furan-2-yl)-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 19248120) has the molecular formula C29H24N4O9S3 and a molecular weight of 668.73 g/mol. Its IUPAC name is ethyl 4-[(1R,8R,9R)-8-(furan-2-yl)-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-[(1R,8R,9R)-8-(furan-2-yl)-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: 19248120
• Molecular Formula: C29H24N4O9S3
• Molecular Weight: 668.73 g/mol
• Exact Mass: 668.07
• IUPAC Name: ethyl 4-[(1R,8R,9R)-8-(furan-2-yl)-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](c4ccco4)c4sc(=O)n(CC(=O)Nc5ccc(S(N)(=O)=O)cc5)c4S[C@H]3C2=O)cc1
• InChI: InChI=1S/C29H24N4O9S3/c1-2-41-28(37)15-5-9-17(10-6-15)33-25(35)22-21(19-4-3-13-42-19)24-27(43-23(22)26(33)36)32(29(38)44-24)14-20(34)31-16-7-11-18(12-8-16)45(30,39)40/h3-13,21-23H,2,14H2,1H3,(H,31,34)(H2,30,39,40)/t21-,22-,23+/m0/s1
• InChIKey: PGVYFJHJKHLMTC-RJGXRXQPSA-N
• XLogP: 2.76
• TPSA: 188.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.73
LogP ≤ 5	2.76
H-Bond Donors ≤ 5	2
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-(furan-2-yl)-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-[(1R,8R,9R)-8-(furan-2-yl)-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 19248120) is ethyl 4-[(1R,8R,9R)-8-(furan-2-yl)-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-[(1R,8R,9R)-8-(furan-2-yl)-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-[(1R,8R,9R)-8-(furan-2-yl)-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](c4ccco4)c4sc(=O)n(CC(=O)Nc5ccc(S(N)(=O)=O)cc5)c4S[C@H]3C2=O)cc1.

What is the InChIKey of ethyl 4-[(1R,8R,9R)-8-(furan-2-yl)-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 PGVYFJHJKHLMTC-RJGXRXQPSA-N. The full InChI is InChI=1S/C29H24N4O9S3/c1-2-41-28(37)15-5-9-17(10-6-15)33-25(35)22-21(19-4-3-13-42-19)24-27(43-23(22)26(33)36)32(29(38)44-24)14-20(34)31-16-7-11-18(12-8-16)45(30,39)40/h3-13,21-23H,2,14H2,1H3,(H,31,34)(H2,30,39,40)/t21-,22-,23+/m0/s1.

What are the key properties of ethyl 4-[(1R,8R,9R)-8-(furan-2-yl)-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-[(1R,8R,9R)-8-(furan-2-yl)-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 668.73 g/mol, XLogP of 2.76, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[(1R,8R,9R)-8-(furan-2-yl)-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 19248120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).