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

C25H21N3O6S2 — CID 18862928

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

ethyl 4-[[2-[(1S,8R,9S)-5,10,12-trioxo-8-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetyl]amino]benzoate (PubChem CID 18862928) has the molecular formula C25H21N3O6S2 and a molecular weight of 523.59 g/mol. Its IUPAC name is ethyl 4-[[2-[(1S,8R,9S)-5,10,12-trioxo-8-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetyl]amino]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[[2-[(1S,8R,9S)-5,10,12-trioxo-8-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetyl]amino]benzoate
• PubChem CID: 18862928
• Molecular Formula: C25H21N3O6S2
• Molecular Weight: 523.59 g/mol
• Exact Mass: 523.09
• IUPAC Name: ethyl 4-[[2-[(1S,8R,9S)-5,10,12-trioxo-8-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetyl]amino]benzoate
• SMILES: CCOC(=O)c1ccc(NC(=O)Cn2c3c(sc2=O)[C@@H](c2ccccc2)[C@H]2C(=O)NC(=O)[C@H]2S3)cc1
• InChI: InChI=1S/C25H21N3O6S2/c1-2-34-24(32)14-8-10-15(11-9-14)26-16(29)12-28-23-20(36-25(28)33)17(13-6-4-3-5-7-13)18-19(35-23)22(31)27-21(18)30/h3-11,17-19H,2,12H2,1H3,(H,26,29)(H,27,30,31)/t17-,18+,19-/m0/s1
• InChIKey: AIJRTJXCZVPUGM-OTWHNJEPSA-N
• XLogP: 2.60
• TPSA: 123.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.59
LogP ≤ 5	2.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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

The IUPAC name of ethyl 4-[[2-[(1S,8R,9S)-5,10,12-trioxo-8-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetyl]amino]benzoate (CID 18862928) is ethyl 4-[[2-[(1S,8R,9S)-5,10,12-trioxo-8-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetyl]amino]benzoate.

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

The canonical SMILES for ethyl 4-[[2-[(1S,8R,9S)-5,10,12-trioxo-8-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)Cn2c3c(sc2=O)[C@@H](c2ccccc2)[C@H]2C(=O)NC(=O)[C@H]2S3)cc1.

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

The InChIKey is AIJRTJXCZVPUGM-OTWHNJEPSA-N. The full InChI is InChI=1S/C25H21N3O6S2/c1-2-34-24(32)14-8-10-15(11-9-14)26-16(29)12-28-23-20(36-25(28)33)17(13-6-4-3-5-7-13)18-19(35-23)22(31)27-21(18)30/h3-11,17-19H,2,12H2,1H3,(H,26,29)(H,27,30,31)/t17-,18+,19-/m0/s1.

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

ethyl 4-[[2-[(1S,8R,9S)-5,10,12-trioxo-8-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetyl]amino]benzoate has a molecular weight of 523.59 g/mol, XLogP of 2.60, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[[2-[(1S,8R,9S)-5,10,12-trioxo-8-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetyl]amino]benzoate is sourced from PubChem (CID 18862928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).