N-(4-chlorophenyl)-2-[(1R,8R,9R)-8-[4-(diethylamino)phenyl]-11-(4-methylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide

C33H31ClN4O4S2 — CID 19247237

About N-(4-chlorophenyl)-2-[(1R,8R,9R)-8-[4-(diethylamino)phenyl]-11-(4-methylphenyl)-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-[(1R,8R,9R)-8-[4-(diethylamino)phenyl]-11-(4-methylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide (PubChem CID 19247237) has the molecular formula C33H31ClN4O4S2 and a molecular weight of 647.22 g/mol. Its IUPAC name is N-(4-chlorophenyl)-2-[(1R,8R,9R)-8-[4-(diethylamino)phenyl]-11-(4-methylphenyl)-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-[(1R,8R,9R)-8-[4-(diethylamino)phenyl]-11-(4-methylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide
• PubChem CID: 19247237
• Molecular Formula: C33H31ClN4O4S2
• Molecular Weight: 647.22 g/mol
• Exact Mass: 646.15
• IUPAC Name: N-(4-chlorophenyl)-2-[(1R,8R,9R)-8-[4-(diethylamino)phenyl]-11-(4-methylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide
• SMILES: CCN(CC)c1ccc([C@@H]2c3sc(=O)n(CC(=O)Nc4ccc(Cl)cc4)c3S[C@H]3C(=O)N(c4ccc(C)cc4)C(=O)[C@@H]23)cc1
• InChI: InChI=1S/C33H31ClN4O4S2/c1-4-36(5-2)23-16-8-20(9-17-23)26-27-28(31(41)38(30(27)40)24-14-6-19(3)7-15-24)43-32-29(26)44-33(42)37(32)18-25(39)35-22-12-10-21(34)11-13-22/h6-17,26-28H,4-5,18H2,1-3H3,(H,35,39)/t26-,27-,28+/m0/s1
• InChIKey: RJJGOZLYDYHKRT-HZFUHODCSA-N
• XLogP: 6.15
• TPSA: 91.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.22
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'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-[(1R,8R,9R)-8-[4-(diethylamino)phenyl]-11-(4-methylphenyl)-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-[(1R,8R,9R)-8-[4-(diethylamino)phenyl]-11-(4-methylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide (CID 19247237) is N-(4-chlorophenyl)-2-[(1R,8R,9R)-8-[4-(diethylamino)phenyl]-11-(4-methylphenyl)-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-[(1R,8R,9R)-8-[4-(diethylamino)phenyl]-11-(4-methylphenyl)-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-[(1R,8R,9R)-8-[4-(diethylamino)phenyl]-11-(4-methylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide is CCN(CC)c1ccc([C@@H]2c3sc(=O)n(CC(=O)Nc4ccc(Cl)cc4)c3S[C@H]3C(=O)N(c4ccc(C)cc4)C(=O)[C@@H]23)cc1.

What is the InChIKey of N-(4-chlorophenyl)-2-[(1R,8R,9R)-8-[4-(diethylamino)phenyl]-11-(4-methylphenyl)-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 RJJGOZLYDYHKRT-HZFUHODCSA-N. The full InChI is InChI=1S/C33H31ClN4O4S2/c1-4-36(5-2)23-16-8-20(9-17-23)26-27-28(31(41)38(30(27)40)24-14-6-19(3)7-15-24)43-32-29(26)44-33(42)37(32)18-25(39)35-22-12-10-21(34)11-13-22/h6-17,26-28H,4-5,18H2,1-3H3,(H,35,39)/t26-,27-,28+/m0/s1.

What are the key properties of N-(4-chlorophenyl)-2-[(1R,8R,9R)-8-[4-(diethylamino)phenyl]-11-(4-methylphenyl)-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-[(1R,8R,9R)-8-[4-(diethylamino)phenyl]-11-(4-methylphenyl)-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 647.22 g/mol, XLogP of 6.15, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-chlorophenyl)-2-[(1R,8R,9R)-8-[4-(diethylamino)phenyl]-11-(4-methylphenyl)-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 19247237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).