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

C34H31N3O8S2 — CID 103596321

About ethyl 4-[[2-[(8S)-8-(3,4-dimethoxyphenyl)-11-(4-methylphenyl)-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-(3,4-dimethoxyphenyl)-11-(4-methylphenyl)-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 103596321) has the molecular formula C34H31N3O8S2 and a molecular weight of 673.77 g/mol. Its IUPAC name is ethyl 4-[[2-[(8S)-8-(3,4-dimethoxyphenyl)-11-(4-methylphenyl)-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-(3,4-dimethoxyphenyl)-11-(4-methylphenyl)-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: 103596321
• Molecular Formula: C34H31N3O8S2
• Molecular Weight: 673.77 g/mol
• Exact Mass: 673.16
• IUPAC Name: ethyl 4-[[2-[(8S)-8-(3,4-dimethoxyphenyl)-11-(4-methylphenyl)-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(OC)c(OC)c2)C2C(=O)N(c4ccc(C)cc4)C(=O)C2S3)cc1
• InChI: InChI=1S/C34H31N3O8S2/c1-5-45-33(41)19-8-11-21(12-9-19)35-25(38)17-36-32-29(47-34(36)42)26(20-10-15-23(43-3)24(16-20)44-4)27-28(46-32)31(40)37(30(27)39)22-13-6-18(2)7-14-22/h6-16,26-28H,5,17H2,1-4H3,(H,35,38)/t26-,27?,28?/m1/s1
• InChIKey: YZVPNYBISVFHKA-VOYUOQKBSA-N
• XLogP: 4.85
• TPSA: 133.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.77
LogP ≤ 5	4.85
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': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[(8S)-8-(3,4-dimethoxyphenyl)-11-(4-methylphenyl)-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-(3,4-dimethoxyphenyl)-11-(4-methylphenyl)-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 103596321) is ethyl 4-[[2-[(8S)-8-(3,4-dimethoxyphenyl)-11-(4-methylphenyl)-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-(3,4-dimethoxyphenyl)-11-(4-methylphenyl)-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-(3,4-dimethoxyphenyl)-11-(4-methylphenyl)-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(OC)c(OC)c2)C2C(=O)N(c4ccc(C)cc4)C(=O)C2S3)cc1.

What is the InChIKey of ethyl 4-[[2-[(8S)-8-(3,4-dimethoxyphenyl)-11-(4-methylphenyl)-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 YZVPNYBISVFHKA-VOYUOQKBSA-N. The full InChI is InChI=1S/C34H31N3O8S2/c1-5-45-33(41)19-8-11-21(12-9-19)35-25(38)17-36-32-29(47-34(36)42)26(20-10-15-23(43-3)24(16-20)44-4)27-28(46-32)31(40)37(30(27)39)22-13-6-18(2)7-14-22/h6-16,26-28H,5,17H2,1-4H3,(H,35,38)/t26-,27?,28?/m1/s1.

What are the key properties of ethyl 4-[[2-[(8S)-8-(3,4-dimethoxyphenyl)-11-(4-methylphenyl)-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-(3,4-dimethoxyphenyl)-11-(4-methylphenyl)-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 673.77 g/mol, XLogP of 4.85, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[[2-[(8S)-8-(3,4-dimethoxyphenyl)-11-(4-methylphenyl)-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 103596321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).