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

C33H29BrN4O6S2 — CID 43846962

About ethyl 4-[[2-[11-(4-bromophenyl)-8-[4-(dimethylamino)phenyl]-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-[11-(4-bromophenyl)-8-[4-(dimethylamino)phenyl]-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 43846962) has the molecular formula C33H29BrN4O6S2 and a molecular weight of 721.65 g/mol. Its IUPAC name is ethyl 4-[[2-[11-(4-bromophenyl)-8-[4-(dimethylamino)phenyl]-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-[11-(4-bromophenyl)-8-[4-(dimethylamino)phenyl]-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: 43846962
• Molecular Formula: C33H29BrN4O6S2
• Molecular Weight: 721.65 g/mol
• Exact Mass: 720.07
• IUPAC Name: ethyl 4-[[2-[11-(4-bromophenyl)-8-[4-(dimethylamino)phenyl]-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(c2ccc(N(C)C)cc2)C2C(=O)N(c4ccc(Br)cc4)C(=O)C2S3)cc1
• InChI: InChI=1S/C33H29BrN4O6S2/c1-4-44-32(42)19-5-11-21(12-6-19)35-24(39)17-37-31-28(46-33(37)43)25(18-7-13-22(14-8-18)36(2)3)26-27(45-31)30(41)38(29(26)40)23-15-9-20(34)10-16-23/h5-16,25-27H,4,17H2,1-3H3,(H,35,39)
• InChIKey: UQSNGKCTEDLJSU-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 118.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	721.65
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'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-[11-(4-bromophenyl)-8-[4-(dimethylamino)phenyl]-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-[11-(4-bromophenyl)-8-[4-(dimethylamino)phenyl]-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 43846962) is ethyl 4-[[2-[11-(4-bromophenyl)-8-[4-(dimethylamino)phenyl]-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-[11-(4-bromophenyl)-8-[4-(dimethylamino)phenyl]-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-[11-(4-bromophenyl)-8-[4-(dimethylamino)phenyl]-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(c2ccc(N(C)C)cc2)C2C(=O)N(c4ccc(Br)cc4)C(=O)C2S3)cc1.

What is the InChIKey of ethyl 4-[[2-[11-(4-bromophenyl)-8-[4-(dimethylamino)phenyl]-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 UQSNGKCTEDLJSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29BrN4O6S2/c1-4-44-32(42)19-5-11-21(12-6-19)35-24(39)17-37-31-28(46-33(37)43)25(18-7-13-22(14-8-18)36(2)3)26-27(45-31)30(41)38(29(26)40)23-15-9-20(34)10-16-23/h5-16,25-27H,4,17H2,1-3H3,(H,35,39).

What are the key properties of ethyl 4-[[2-[11-(4-bromophenyl)-8-[4-(dimethylamino)phenyl]-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-[11-(4-bromophenyl)-8-[4-(dimethylamino)phenyl]-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 721.65 g/mol, XLogP of 5.35, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[[2-[11-(4-bromophenyl)-8-[4-(dimethylamino)phenyl]-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 43846962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).