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

C31H23BrFN3O6S2 — CID 16636330

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

ethyl 4-[[2-[(8S)-8-(3-bromophenyl)-11-(4-fluorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetyl]amino]benzoate (PubChem CID 16636330) has the molecular formula C31H23BrFN3O6S2 and a molecular weight of 696.58 g/mol. Its IUPAC name is ethyl 4-[[2-[(8S)-8-(3-bromophenyl)-11-(4-fluorophenyl)-5,10,12-trioxo-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-[(8S)-8-(3-bromophenyl)-11-(4-fluorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetyl]amino]benzoate
• PubChem CID: 16636330
• Molecular Formula: C31H23BrFN3O6S2
• Molecular Weight: 696.58 g/mol
• Exact Mass: 695.02
• IUPAC Name: ethyl 4-[[2-[(8S)-8-(3-bromophenyl)-11-(4-fluorophenyl)-5,10,12-trioxo-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](c2cccc(Br)c2)C2C(=O)N(c4ccc(F)cc4)C(=O)C2S3)cc1
• InChI: InChI=1S/C31H23BrFN3O6S2/c1-2-42-30(40)16-6-10-20(11-7-16)34-22(37)15-35-29-26(44-31(35)41)23(17-4-3-5-18(32)14-17)24-25(43-29)28(39)36(27(24)38)21-12-8-19(33)9-13-21/h3-14,23-25H,2,15H2,1H3,(H,34,37)/t23-,24?,25?/m1/s1
• InChIKey: BWUBTOKBULXAQE-CZUALIRWSA-N
• XLogP: 5.42
• TPSA: 114.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	696.58
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	1
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-[(8S)-8-(3-bromophenyl)-11-(4-fluorophenyl)-5,10,12-trioxo-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-[(8S)-8-(3-bromophenyl)-11-(4-fluorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetyl]amino]benzoate (CID 16636330) is ethyl 4-[[2-[(8S)-8-(3-bromophenyl)-11-(4-fluorophenyl)-5,10,12-trioxo-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-[(8S)-8-(3-bromophenyl)-11-(4-fluorophenyl)-5,10,12-trioxo-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-[(8S)-8-(3-bromophenyl)-11-(4-fluorophenyl)-5,10,12-trioxo-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](c2cccc(Br)c2)C2C(=O)N(c4ccc(F)cc4)C(=O)C2S3)cc1.

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

The InChIKey is BWUBTOKBULXAQE-CZUALIRWSA-N. The full InChI is InChI=1S/C31H23BrFN3O6S2/c1-2-42-30(40)16-6-10-20(11-7-16)34-22(37)15-35-29-26(44-31(35)41)23(17-4-3-5-18(32)14-17)24-25(43-29)28(39)36(27(24)38)21-12-8-19(33)9-13-21/h3-14,23-25H,2,15H2,1H3,(H,34,37)/t23-,24?,25?/m1/s1.

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

ethyl 4-[[2-[(8S)-8-(3-bromophenyl)-11-(4-fluorophenyl)-5,10,12-trioxo-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 696.58 g/mol, XLogP of 5.42, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[[2-[(8S)-8-(3-bromophenyl)-11-(4-fluorophenyl)-5,10,12-trioxo-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 16636330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).