ethyl 4-[[2-[(8S)-8-[4-(diethylamino)phenyl]-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

C35H33N5O8S2 — CID 16963619

About ethyl 4-[[2-[(8S)-8-[4-(diethylamino)phenyl]-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-[(8S)-8-[4-(diethylamino)phenyl]-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 16963619) has the molecular formula C35H33N5O8S2 and a molecular weight of 715.81 g/mol. Its IUPAC name is ethyl 4-[[2-[(8S)-8-[4-(diethylamino)phenyl]-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-[(8S)-8-[4-(diethylamino)phenyl]-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: 16963619
• Molecular Formula: C35H33N5O8S2
• Molecular Weight: 715.81 g/mol
• Exact Mass: 715.18
• IUPAC Name: ethyl 4-[[2-[(8S)-8-[4-(diethylamino)phenyl]-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(N(CC)CC)cc2)C2C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)C2S3)cc1
• InChI: InChI=1S/C35H33N5O8S2/c1-4-37(5-2)23-13-9-20(10-14-23)27-28-29(32(43)39(31(28)42)24-15-17-25(18-16-24)40(46)47)49-33-30(27)50-35(45)38(33)19-26(41)36-22-11-7-21(8-12-22)34(44)48-6-3/h7-18,27-29H,4-6,19H2,1-3H3,(H,36,41)/t27-,28?,29?/m1/s1
• InChIKey: YDZTXYPKIQCDJY-JMYZALGVSA-N
• XLogP: 5.28
• TPSA: 161.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	715.81
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

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': '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)-8-[4-(diethylamino)phenyl]-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-[(8S)-8-[4-(diethylamino)phenyl]-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 16963619) is ethyl 4-[[2-[(8S)-8-[4-(diethylamino)phenyl]-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-[(8S)-8-[4-(diethylamino)phenyl]-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-[(8S)-8-[4-(diethylamino)phenyl]-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(N(CC)CC)cc2)C2C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)C2S3)cc1.

What is the InChIKey of ethyl 4-[[2-[(8S)-8-[4-(diethylamino)phenyl]-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 YDZTXYPKIQCDJY-JMYZALGVSA-N. The full InChI is InChI=1S/C35H33N5O8S2/c1-4-37(5-2)23-13-9-20(10-14-23)27-28-29(32(43)39(31(28)42)24-15-17-25(18-16-24)40(46)47)49-33-30(27)50-35(45)38(33)19-26(41)36-22-11-7-21(8-12-22)34(44)48-6-3/h7-18,27-29H,4-6,19H2,1-3H3,(H,36,41)/t27-,28?,29?/m1/s1.

What are the key properties of ethyl 4-[[2-[(8S)-8-[4-(diethylamino)phenyl]-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-[(8S)-8-[4-(diethylamino)phenyl]-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 715.81 g/mol, XLogP of 5.28, 11 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[[2-[(8S)-8-[4-(diethylamino)phenyl]-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 16963619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).