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

C31H23BrN4O9S2 — CID 78580005

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

ethyl 4-[[2-[4-bromo-2-[(8S)-11-(4-nitrophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetyl]amino]benzoate (PubChem CID 78580005) has the molecular formula C31H23BrN4O9S2 and a molecular weight of 739.58 g/mol. Its IUPAC name is ethyl 4-[[2-[4-bromo-2-[(8S)-11-(4-nitrophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetyl]amino]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[[2-[4-bromo-2-[(8S)-11-(4-nitrophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetyl]amino]benzoate
• PubChem CID: 78580005
• Molecular Formula: C31H23BrN4O9S2
• Molecular Weight: 739.58 g/mol
• Exact Mass: 738.01
• IUPAC Name: ethyl 4-[[2-[4-bromo-2-[(8S)-11-(4-nitrophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetyl]amino]benzoate
• SMILES: CCOC(=O)c1ccc(NC(=O)COc2ccc(Br)cc2[C@H]2c3sc(=O)[nH]c3SC3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)C32)cc1
• InChI: InChI=1S/C31H23BrN4O9S2/c1-2-44-30(40)15-3-6-17(7-4-15)33-22(37)14-45-21-12-5-16(32)13-20(21)23-24-26(46-27-25(23)47-31(41)34-27)29(39)35(28(24)38)18-8-10-19(11-9-18)36(42)43/h3-13,23-24,26H,2,14H2,1H3,(H,33,37)(H,34,41)/t23-,24?,26?/m1/s1
• InChIKey: MYWVWCAPDVOYME-LPXOAACNSA-N
• XLogP: 5.10
• TPSA: 178.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	739.58
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiaz_ene_E(8)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of ethyl 4-[[2-[4-bromo-2-[(8S)-11-(4-nitrophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetyl]amino]benzoate (CID 78580005) is ethyl 4-[[2-[4-bromo-2-[(8S)-11-(4-nitrophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetyl]amino]benzoate.

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

The canonical SMILES for ethyl 4-[[2-[4-bromo-2-[(8S)-11-(4-nitrophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)COc2ccc(Br)cc2[C@H]2c3sc(=O)[nH]c3SC3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)C32)cc1.

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

The InChIKey is MYWVWCAPDVOYME-LPXOAACNSA-N. The full InChI is InChI=1S/C31H23BrN4O9S2/c1-2-44-30(40)15-3-6-17(7-4-15)33-22(37)14-45-21-12-5-16(32)13-20(21)23-24-26(46-27-25(23)47-31(41)34-27)29(39)35(28(24)38)18-8-10-19(11-9-18)36(42)43/h3-13,23-24,26H,2,14H2,1H3,(H,33,37)(H,34,41)/t23-,24?,26?/m1/s1.

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

ethyl 4-[[2-[4-bromo-2-[(8S)-11-(4-nitrophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetyl]amino]benzoate has a molecular weight of 739.58 g/mol, XLogP of 5.10, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[[2-[4-bromo-2-[(8S)-11-(4-nitrophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetyl]amino]benzoate is sourced from PubChem (CID 78580005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).