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

C35H31N3O10S2 — CID 78580996

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

ethyl 4-[[2-[4-[(8S)-11-(4-ethoxycarbonylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]-2-methoxyphenoxy]acetyl]amino]benzoate (PubChem CID 78580996) has the molecular formula C35H31N3O10S2 and a molecular weight of 717.78 g/mol. Its IUPAC name is ethyl 4-[[2-[4-[(8S)-11-(4-ethoxycarbonylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]-2-methoxyphenoxy]acetyl]amino]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[[2-[4-[(8S)-11-(4-ethoxycarbonylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]-2-methoxyphenoxy]acetyl]amino]benzoate
• PubChem CID: 78580996
• Molecular Formula: C35H31N3O10S2
• Molecular Weight: 717.78 g/mol
• Exact Mass: 717.15
• IUPAC Name: ethyl 4-[[2-[4-[(8S)-11-(4-ethoxycarbonylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]-2-methoxyphenoxy]acetyl]amino]benzoate
• SMILES: CCOC(=O)c1ccc(NC(=O)COc2ccc([C@H]3c4sc(=O)[nH]c4SC4C(=O)N(c5ccc(C(=O)OCC)cc5)C(=O)C43)cc2OC)cc1
• InChI: InChI=1S/C35H31N3O10S2/c1-4-46-33(42)18-6-11-21(12-7-18)36-25(39)17-48-23-15-10-20(16-24(23)45-3)26-27-29(49-30-28(26)50-35(44)37-30)32(41)38(31(27)40)22-13-8-19(9-14-22)34(43)47-5-2/h6-16,26-27,29H,4-5,17H2,1-3H3,(H,36,39)(H,37,44)/t26-,27?,29?/m1/s1
• InChIKey: SKFRPKFQLUYXJY-JTENNJLISA-N
• XLogP: 4.61
• TPSA: 170.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	717.78
LogP ≤ 5	4.61
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': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[4-[(8S)-11-(4-ethoxycarbonylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]-2-methoxyphenoxy]acetyl]amino]benzoate?

The IUPAC name of ethyl 4-[[2-[4-[(8S)-11-(4-ethoxycarbonylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]-2-methoxyphenoxy]acetyl]amino]benzoate (CID 78580996) is ethyl 4-[[2-[4-[(8S)-11-(4-ethoxycarbonylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]-2-methoxyphenoxy]acetyl]amino]benzoate.

What is the SMILES notation for ethyl 4-[[2-[4-[(8S)-11-(4-ethoxycarbonylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]-2-methoxyphenoxy]acetyl]amino]benzoate?

The canonical SMILES for ethyl 4-[[2-[4-[(8S)-11-(4-ethoxycarbonylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]-2-methoxyphenoxy]acetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)COc2ccc([C@H]3c4sc(=O)[nH]c4SC4C(=O)N(c5ccc(C(=O)OCC)cc5)C(=O)C43)cc2OC)cc1.

What is the InChIKey of ethyl 4-[[2-[4-[(8S)-11-(4-ethoxycarbonylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]-2-methoxyphenoxy]acetyl]amino]benzoate?

The InChIKey is SKFRPKFQLUYXJY-JTENNJLISA-N. The full InChI is InChI=1S/C35H31N3O10S2/c1-4-46-33(42)18-6-11-21(12-7-18)36-25(39)17-48-23-15-10-20(16-24(23)45-3)26-27-29(49-30-28(26)50-35(44)37-30)32(41)38(31(27)40)22-13-8-19(9-14-22)34(43)47-5-2/h6-16,26-27,29H,4-5,17H2,1-3H3,(H,36,39)(H,37,44)/t26-,27?,29?/m1/s1.

What are the key properties of ethyl 4-[[2-[4-[(8S)-11-(4-ethoxycarbonylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]-2-methoxyphenoxy]acetyl]amino]benzoate?

ethyl 4-[[2-[4-[(8S)-11-(4-ethoxycarbonylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]-2-methoxyphenoxy]acetyl]amino]benzoate has a molecular weight of 717.78 g/mol, XLogP of 4.61, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[[2-[4-[(8S)-11-(4-ethoxycarbonylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]-2-methoxyphenoxy]acetyl]amino]benzoate is sourced from PubChem (CID 78580996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).