2-[(8R)-8-(3-ethoxy-4-hydroxyphenyl)-11-(4-methylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-sulfamoylphenyl)acetamide

C31H28N4O8S3 — CID 43845827

About 2-[(8R)-8-(3-ethoxy-4-hydroxyphenyl)-11-(4-methylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-sulfamoylphenyl)acetamide

2-[(8R)-8-(3-ethoxy-4-hydroxyphenyl)-11-(4-methylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-sulfamoylphenyl)acetamide (PubChem CID 43845827) has the molecular formula C31H28N4O8S3 and a molecular weight of 680.79 g/mol. Its IUPAC name is 2-[(8R)-8-(3-ethoxy-4-hydroxyphenyl)-11-(4-methylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-sulfamoylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(8R)-8-(3-ethoxy-4-hydroxyphenyl)-11-(4-methylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-sulfamoylphenyl)acetamide
• PubChem CID: 43845827
• Molecular Formula: C31H28N4O8S3
• Molecular Weight: 680.79 g/mol
• Exact Mass: 680.11
• IUPAC Name: 2-[(8R)-8-(3-ethoxy-4-hydroxyphenyl)-11-(4-methylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-sulfamoylphenyl)acetamide
• SMILES: CCOc1cc([C@@H]2c3sc(=O)n(CC(=O)Nc4ccc(S(N)(=O)=O)cc4)c3SC3C(=O)N(c4ccc(C)cc4)C(=O)C32)ccc1O
• InChI: InChI=1S/C31H28N4O8S3/c1-3-43-22-14-17(6-13-21(22)36)24-25-26(29(39)35(28(25)38)19-9-4-16(2)5-10-19)44-30-27(24)45-31(40)34(30)15-23(37)33-18-7-11-20(12-8-18)46(32,41)42/h4-14,24-26,36H,3,15H2,1-2H3,(H,33,37)(H2,32,41,42)/t24-,25?,26?/m0/s1
• InChIKey: KZNLEAUWVOZDLH-IHSPPPAMSA-N
• XLogP: 3.40
• TPSA: 178.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.79
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	3
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 2-[(8R)-8-(3-ethoxy-4-hydroxyphenyl)-11-(4-methylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-sulfamoylphenyl)acetamide?

The IUPAC name of 2-[(8R)-8-(3-ethoxy-4-hydroxyphenyl)-11-(4-methylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-sulfamoylphenyl)acetamide (CID 43845827) is 2-[(8R)-8-(3-ethoxy-4-hydroxyphenyl)-11-(4-methylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-sulfamoylphenyl)acetamide.

What is the SMILES notation for 2-[(8R)-8-(3-ethoxy-4-hydroxyphenyl)-11-(4-methylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-sulfamoylphenyl)acetamide?

The canonical SMILES for 2-[(8R)-8-(3-ethoxy-4-hydroxyphenyl)-11-(4-methylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-sulfamoylphenyl)acetamide is CCOc1cc([C@@H]2c3sc(=O)n(CC(=O)Nc4ccc(S(N)(=O)=O)cc4)c3SC3C(=O)N(c4ccc(C)cc4)C(=O)C32)ccc1O.

What is the InChIKey of 2-[(8R)-8-(3-ethoxy-4-hydroxyphenyl)-11-(4-methylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-sulfamoylphenyl)acetamide?

The InChIKey is KZNLEAUWVOZDLH-IHSPPPAMSA-N. The full InChI is InChI=1S/C31H28N4O8S3/c1-3-43-22-14-17(6-13-21(22)36)24-25-26(29(39)35(28(25)38)19-9-4-16(2)5-10-19)44-30-27(24)45-31(40)34(30)15-23(37)33-18-7-11-20(12-8-18)46(32,41)42/h4-14,24-26,36H,3,15H2,1-2H3,(H,33,37)(H2,32,41,42)/t24-,25?,26?/m0/s1.

What are the key properties of 2-[(8R)-8-(3-ethoxy-4-hydroxyphenyl)-11-(4-methylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-sulfamoylphenyl)acetamide?

2-[(8R)-8-(3-ethoxy-4-hydroxyphenyl)-11-(4-methylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-sulfamoylphenyl)acetamide has a molecular weight of 680.79 g/mol, XLogP of 3.40, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(8R)-8-(3-ethoxy-4-hydroxyphenyl)-11-(4-methylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-sulfamoylphenyl)acetamide is sourced from PubChem (CID 43845827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).