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

C28H19Cl2N3O5S2 — CID 43846003

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

N-(4-chlorophenyl)-2-[(8R)-11-(4-chlorophenyl)-8-(4-hydroxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide (PubChem CID 43846003) has the molecular formula C28H19Cl2N3O5S2 and a molecular weight of 612.52 g/mol. Its IUPAC name is N-(4-chlorophenyl)-2-[(8R)-11-(4-chlorophenyl)-8-(4-hydroxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide.

Molecular Properties

• Compound Name: N-(4-chlorophenyl)-2-[(8R)-11-(4-chlorophenyl)-8-(4-hydroxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide
• PubChem CID: 43846003
• Molecular Formula: C28H19Cl2N3O5S2
• Molecular Weight: 612.52 g/mol
• Exact Mass: 611.01
• IUPAC Name: N-(4-chlorophenyl)-2-[(8R)-11-(4-chlorophenyl)-8-(4-hydroxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide
• SMILES: O=C(Cn1c2c(sc1=O)[C@@H](c1ccc(O)cc1)C1C(=O)N(c3ccc(Cl)cc3)C(=O)C1S2)Nc1ccc(Cl)cc1
• InChI: InChI=1S/C28H19Cl2N3O5S2/c29-15-3-7-17(8-4-15)31-20(35)13-32-27-24(40-28(32)38)21(14-1-11-19(34)12-2-14)22-23(39-27)26(37)33(25(22)36)18-9-5-16(30)6-10-18/h1-12,21-23,34H,13H2,(H,31,35)/t21-,22?,23?/m0/s1
• InChIKey: GMOGUNLKXNBQHP-UVKLAMSESA-N
• XLogP: 5.36
• TPSA: 108.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.52
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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

The IUPAC name of N-(4-chlorophenyl)-2-[(8R)-11-(4-chlorophenyl)-8-(4-hydroxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide (CID 43846003) is N-(4-chlorophenyl)-2-[(8R)-11-(4-chlorophenyl)-8-(4-hydroxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide.

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

The canonical SMILES for N-(4-chlorophenyl)-2-[(8R)-11-(4-chlorophenyl)-8-(4-hydroxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide is O=C(Cn1c2c(sc1=O)[C@@H](c1ccc(O)cc1)C1C(=O)N(c3ccc(Cl)cc3)C(=O)C1S2)Nc1ccc(Cl)cc1.

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

The InChIKey is GMOGUNLKXNBQHP-UVKLAMSESA-N. The full InChI is InChI=1S/C28H19Cl2N3O5S2/c29-15-3-7-17(8-4-15)31-20(35)13-32-27-24(40-28(32)38)21(14-1-11-19(34)12-2-14)22-23(39-27)26(37)33(25(22)36)18-9-5-16(30)6-10-18/h1-12,21-23,34H,13H2,(H,31,35)/t21-,22?,23?/m0/s1.

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

N-(4-chlorophenyl)-2-[(8R)-11-(4-chlorophenyl)-8-(4-hydroxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide has a molecular weight of 612.52 g/mol, XLogP of 5.36, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-chlorophenyl)-2-[(8R)-11-(4-chlorophenyl)-8-(4-hydroxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide is sourced from PubChem (CID 43846003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).