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

C29H21Cl2N3O6S2 — CID 43846004

About N-(4-chlorophenyl)-2-[(8R)-11-(4-chlorophenyl)-8-(4-hydroxy-3-methoxyphenyl)-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-hydroxy-3-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide (PubChem CID 43846004) has the molecular formula C29H21Cl2N3O6S2 and a molecular weight of 642.54 g/mol. Its IUPAC name is N-(4-chlorophenyl)-2-[(8R)-11-(4-chlorophenyl)-8-(4-hydroxy-3-methoxyphenyl)-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-hydroxy-3-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide
• PubChem CID: 43846004
• Molecular Formula: C29H21Cl2N3O6S2
• Molecular Weight: 642.54 g/mol
• Exact Mass: 641.02
• IUPAC Name: N-(4-chlorophenyl)-2-[(8R)-11-(4-chlorophenyl)-8-(4-hydroxy-3-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide
• SMILES: COc1cc([C@@H]2c3sc(=O)n(CC(=O)Nc4ccc(Cl)cc4)c3SC3C(=O)N(c4ccc(Cl)cc4)C(=O)C32)ccc1O
• InChI: InChI=1S/C29H21Cl2N3O6S2/c1-40-20-12-14(2-11-19(20)35)22-23-24(27(38)34(26(23)37)18-9-5-16(31)6-10-18)41-28-25(22)42-29(39)33(28)13-21(36)32-17-7-3-15(30)4-8-17/h2-12,22-24,35H,13H2,1H3,(H,32,36)/t22-,23?,24?/m0/s1
• InChIKey: FVICZWSANPQXQY-BOMBAVFCSA-N
• XLogP: 5.37
• TPSA: 117.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.54
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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-hydroxy-3-methoxyphenyl)-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-hydroxy-3-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide (CID 43846004) is N-(4-chlorophenyl)-2-[(8R)-11-(4-chlorophenyl)-8-(4-hydroxy-3-methoxyphenyl)-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-hydroxy-3-methoxyphenyl)-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-hydroxy-3-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide is COc1cc([C@@H]2c3sc(=O)n(CC(=O)Nc4ccc(Cl)cc4)c3SC3C(=O)N(c4ccc(Cl)cc4)C(=O)C32)ccc1O.

What is the InChIKey of N-(4-chlorophenyl)-2-[(8R)-11-(4-chlorophenyl)-8-(4-hydroxy-3-methoxyphenyl)-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 FVICZWSANPQXQY-BOMBAVFCSA-N. The full InChI is InChI=1S/C29H21Cl2N3O6S2/c1-40-20-12-14(2-11-19(20)35)22-23-24(27(38)34(26(23)37)18-9-5-16(31)6-10-18)41-28-25(22)42-29(39)33(28)13-21(36)32-17-7-3-15(30)4-8-17/h2-12,22-24,35H,13H2,1H3,(H,32,36)/t22-,23?,24?/m0/s1.

What are the key properties of N-(4-chlorophenyl)-2-[(8R)-11-(4-chlorophenyl)-8-(4-hydroxy-3-methoxyphenyl)-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-hydroxy-3-methoxyphenyl)-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 642.54 g/mol, XLogP of 5.37, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-chlorophenyl)-2-[(8R)-11-(4-chlorophenyl)-8-(4-hydroxy-3-methoxyphenyl)-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 43846004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).