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

C30H25N5O8S3 — CID 43846189

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

ethyl 4-[(8R)-5,10,12-trioxo-4-[2-oxo-2-(4-sulfamoylanilino)ethyl]-8-pyridin-3-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate (PubChem CID 43846189) has the molecular formula C30H25N5O8S3 and a molecular weight of 679.76 g/mol. Its IUPAC name is ethyl 4-[(8R)-5,10,12-trioxo-4-[2-oxo-2-(4-sulfamoylanilino)ethyl]-8-pyridin-3-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[(8R)-5,10,12-trioxo-4-[2-oxo-2-(4-sulfamoylanilino)ethyl]-8-pyridin-3-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate
• PubChem CID: 43846189
• Molecular Formula: C30H25N5O8S3
• Molecular Weight: 679.76 g/mol
• Exact Mass: 679.09
• IUPAC Name: ethyl 4-[(8R)-5,10,12-trioxo-4-[2-oxo-2-(4-sulfamoylanilino)ethyl]-8-pyridin-3-yl-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@@H](c4cccnc4)C3C2=O)cc1
• InChI: InChI=1S/C30H25N5O8S3/c1-2-43-29(39)16-5-9-19(10-6-16)35-26(37)23-22(17-4-3-13-32-14-17)25-28(44-24(23)27(35)38)34(30(40)45-25)15-21(36)33-18-7-11-20(12-8-18)46(31,41)42/h3-14,22-24H,2,15H2,1H3,(H,33,36)(H2,31,41,42)/t22-,23?,24?/m0/s1
• InChIKey: ZZTIFDTWZHOYSM-BOMBAVFCSA-N
• XLogP: 2.56
• TPSA: 187.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.76
LogP ≤ 5	2.56
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-[(8R)-5,10,12-trioxo-4-[2-oxo-2-(4-sulfamoylanilino)ethyl]-8-pyridin-3-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate?

The IUPAC name of ethyl 4-[(8R)-5,10,12-trioxo-4-[2-oxo-2-(4-sulfamoylanilino)ethyl]-8-pyridin-3-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate (CID 43846189) is ethyl 4-[(8R)-5,10,12-trioxo-4-[2-oxo-2-(4-sulfamoylanilino)ethyl]-8-pyridin-3-yl-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-[(8R)-5,10,12-trioxo-4-[2-oxo-2-(4-sulfamoylanilino)ethyl]-8-pyridin-3-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate?

The canonical SMILES for ethyl 4-[(8R)-5,10,12-trioxo-4-[2-oxo-2-(4-sulfamoylanilino)ethyl]-8-pyridin-3-yl-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@@H](c4cccnc4)C3C2=O)cc1.

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

The InChIKey is ZZTIFDTWZHOYSM-BOMBAVFCSA-N. The full InChI is InChI=1S/C30H25N5O8S3/c1-2-43-29(39)16-5-9-19(10-6-16)35-26(37)23-22(17-4-3-13-32-14-17)25-28(44-24(23)27(35)38)34(30(40)45-25)15-21(36)33-18-7-11-20(12-8-18)46(31,41)42/h3-14,22-24H,2,15H2,1H3,(H,33,36)(H2,31,41,42)/t22-,23?,24?/m0/s1.

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

ethyl 4-[(8R)-5,10,12-trioxo-4-[2-oxo-2-(4-sulfamoylanilino)ethyl]-8-pyridin-3-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate has a molecular weight of 679.76 g/mol, XLogP of 2.56, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[(8R)-5,10,12-trioxo-4-[2-oxo-2-(4-sulfamoylanilino)ethyl]-8-pyridin-3-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate is sourced from PubChem (CID 43846189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).