ethyl 4-[[2-[(8S)-11-(4-nitrophenyl)-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

C31H24N4O8S2 — CID 103596640

About ethyl 4-[[2-[(8S)-11-(4-nitrophenyl)-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-[(8S)-11-(4-nitrophenyl)-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 103596640) has the molecular formula C31H24N4O8S2 and a molecular weight of 644.69 g/mol. Its IUPAC name is ethyl 4-[[2-[(8S)-11-(4-nitrophenyl)-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-[(8S)-11-(4-nitrophenyl)-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: 103596640
• Molecular Formula: C31H24N4O8S2
• Molecular Weight: 644.69 g/mol
• Exact Mass: 644.10
• IUPAC Name: ethyl 4-[[2-[(8S)-11-(4-nitrophenyl)-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)C2C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)C2S3)cc1
• InChI: InChI=1S/C31H24N4O8S2/c1-2-43-30(39)18-8-10-19(11-9-18)32-22(36)16-33-29-26(45-31(33)40)23(17-6-4-3-5-7-17)24-25(44-29)28(38)34(27(24)37)20-12-14-21(15-13-20)35(41)42/h3-15,23-25H,2,16H2,1H3,(H,32,36)/t23-,24?,25?/m1/s1
• InChIKey: KYEMJYQYAKNDLL-CZUALIRWSA-N
• XLogP: 4.43
• TPSA: 157.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.69
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	1
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-[(8S)-11-(4-nitrophenyl)-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-[(8S)-11-(4-nitrophenyl)-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 103596640) is ethyl 4-[[2-[(8S)-11-(4-nitrophenyl)-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-[(8S)-11-(4-nitrophenyl)-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-[(8S)-11-(4-nitrophenyl)-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)C2C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)C2S3)cc1.

What is the InChIKey of ethyl 4-[[2-[(8S)-11-(4-nitrophenyl)-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 KYEMJYQYAKNDLL-CZUALIRWSA-N. The full InChI is InChI=1S/C31H24N4O8S2/c1-2-43-30(39)18-8-10-19(11-9-18)32-22(36)16-33-29-26(45-31(33)40)23(17-6-4-3-5-7-17)24-25(44-29)28(38)34(27(24)37)20-12-14-21(15-13-20)35(41)42/h3-15,23-25H,2,16H2,1H3,(H,32,36)/t23-,24?,25?/m1/s1.

What are the key properties of ethyl 4-[[2-[(8S)-11-(4-nitrophenyl)-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-[(8S)-11-(4-nitrophenyl)-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 644.69 g/mol, XLogP of 4.43, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[[2-[(8S)-11-(4-nitrophenyl)-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 103596640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).