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

C35H31N3O9S2 — CID 43847339

About ethyl 4-[[2-[11-(4-ethoxycarbonylphenyl)-8-(2-methoxyphenyl)-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-[11-(4-ethoxycarbonylphenyl)-8-(2-methoxyphenyl)-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 43847339) has the molecular formula C35H31N3O9S2 and a molecular weight of 701.78 g/mol. Its IUPAC name is ethyl 4-[[2-[11-(4-ethoxycarbonylphenyl)-8-(2-methoxyphenyl)-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-[11-(4-ethoxycarbonylphenyl)-8-(2-methoxyphenyl)-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: 43847339
• Molecular Formula: C35H31N3O9S2
• Molecular Weight: 701.78 g/mol
• Exact Mass: 701.15
• IUPAC Name: ethyl 4-[[2-[11-(4-ethoxycarbonylphenyl)-8-(2-methoxyphenyl)-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(c2ccccc2OC)C2C(=O)N(c4ccc(C(=O)OCC)cc4)C(=O)C2S3)cc1
• InChI: InChI=1S/C35H31N3O9S2/c1-4-46-33(42)19-10-14-21(15-11-19)36-25(39)18-37-32-29(49-35(37)44)26(23-8-6-7-9-24(23)45-3)27-28(48-32)31(41)38(30(27)40)22-16-12-20(13-17-22)34(43)47-5-2/h6-17,26-28H,4-5,18H2,1-3H3,(H,36,39)
• InChIKey: UQPDDIGQSFISJD-UHFFFAOYSA-N
• XLogP: 4.71
• TPSA: 150.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	701.78
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

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-[11-(4-ethoxycarbonylphenyl)-8-(2-methoxyphenyl)-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-[11-(4-ethoxycarbonylphenyl)-8-(2-methoxyphenyl)-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 43847339) is ethyl 4-[[2-[11-(4-ethoxycarbonylphenyl)-8-(2-methoxyphenyl)-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-[11-(4-ethoxycarbonylphenyl)-8-(2-methoxyphenyl)-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-[11-(4-ethoxycarbonylphenyl)-8-(2-methoxyphenyl)-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(c2ccccc2OC)C2C(=O)N(c4ccc(C(=O)OCC)cc4)C(=O)C2S3)cc1.

What is the InChIKey of ethyl 4-[[2-[11-(4-ethoxycarbonylphenyl)-8-(2-methoxyphenyl)-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 UQPDDIGQSFISJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H31N3O9S2/c1-4-46-33(42)19-10-14-21(15-11-19)36-25(39)18-37-32-29(49-35(37)44)26(23-8-6-7-9-24(23)45-3)27-28(48-32)31(41)38(30(27)40)22-16-12-20(13-17-22)34(43)47-5-2/h6-17,26-28H,4-5,18H2,1-3H3,(H,36,39).

What are the key properties of ethyl 4-[[2-[11-(4-ethoxycarbonylphenyl)-8-(2-methoxyphenyl)-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-[11-(4-ethoxycarbonylphenyl)-8-(2-methoxyphenyl)-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 701.78 g/mol, XLogP of 4.71, 10 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[[2-[11-(4-ethoxycarbonylphenyl)-8-(2-methoxyphenyl)-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 43847339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).