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

C31H24N4O9S2 — CID 43846291

About ethyl 4-[[2-[(8R)-8-(4-hydroxyphenyl)-11-(4-nitrophenyl)-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-[(8R)-8-(4-hydroxyphenyl)-11-(4-nitrophenyl)-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 43846291) has the molecular formula C31H24N4O9S2 and a molecular weight of 660.69 g/mol. Its IUPAC name is ethyl 4-[[2-[(8R)-8-(4-hydroxyphenyl)-11-(4-nitrophenyl)-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-[(8R)-8-(4-hydroxyphenyl)-11-(4-nitrophenyl)-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: 43846291
• Molecular Formula: C31H24N4O9S2
• Molecular Weight: 660.69 g/mol
• Exact Mass: 660.10
• IUPAC Name: ethyl 4-[[2-[(8R)-8-(4-hydroxyphenyl)-11-(4-nitrophenyl)-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](c2ccc(O)cc2)C2C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)C2S3)cc1
• InChI: InChI=1S/C31H24N4O9S2/c1-2-44-30(40)17-3-7-18(8-4-17)32-22(37)15-33-29-26(46-31(33)41)23(16-5-13-21(36)14-6-16)24-25(45-29)28(39)34(27(24)38)19-9-11-20(12-10-19)35(42)43/h3-14,23-25,36H,2,15H2,1H3,(H,32,37)/t23-,24?,25?/m0/s1
• InChIKey: LPLMOCOPEBVYAD-KAVZGVEFSA-N
• XLogP: 4.13
• TPSA: 178.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.69
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

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-[(8R)-8-(4-hydroxyphenyl)-11-(4-nitrophenyl)-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-[(8R)-8-(4-hydroxyphenyl)-11-(4-nitrophenyl)-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 43846291) is ethyl 4-[[2-[(8R)-8-(4-hydroxyphenyl)-11-(4-nitrophenyl)-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-[(8R)-8-(4-hydroxyphenyl)-11-(4-nitrophenyl)-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-[(8R)-8-(4-hydroxyphenyl)-11-(4-nitrophenyl)-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](c2ccc(O)cc2)C2C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)C2S3)cc1.

What is the InChIKey of ethyl 4-[[2-[(8R)-8-(4-hydroxyphenyl)-11-(4-nitrophenyl)-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 LPLMOCOPEBVYAD-KAVZGVEFSA-N. The full InChI is InChI=1S/C31H24N4O9S2/c1-2-44-30(40)17-3-7-18(8-4-17)32-22(37)15-33-29-26(46-31(33)41)23(16-5-13-21(36)14-6-16)24-25(45-29)28(39)34(27(24)38)19-9-11-20(12-10-19)35(42)43/h3-14,23-25,36H,2,15H2,1H3,(H,32,37)/t23-,24?,25?/m0/s1.

What are the key properties of ethyl 4-[[2-[(8R)-8-(4-hydroxyphenyl)-11-(4-nitrophenyl)-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-[(8R)-8-(4-hydroxyphenyl)-11-(4-nitrophenyl)-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 660.69 g/mol, XLogP of 4.13, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[[2-[(8R)-8-(4-hydroxyphenyl)-11-(4-nitrophenyl)-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 43846291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).