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

C33H31ClN4O4S2 — CID 16634824

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

2-[(8S)-11-(4-chlorophenyl)-8-[4-(diethylamino)phenyl]-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-methylphenyl)acetamide (PubChem CID 16634824) has the molecular formula C33H31ClN4O4S2 and a molecular weight of 647.22 g/mol. Its IUPAC name is 2-[(8S)-11-(4-chlorophenyl)-8-[4-(diethylamino)phenyl]-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(8S)-11-(4-chlorophenyl)-8-[4-(diethylamino)phenyl]-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-methylphenyl)acetamide
• PubChem CID: 16634824
• Molecular Formula: C33H31ClN4O4S2
• Molecular Weight: 647.22 g/mol
• Exact Mass: 646.15
• IUPAC Name: 2-[(8S)-11-(4-chlorophenyl)-8-[4-(diethylamino)phenyl]-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-methylphenyl)acetamide
• SMILES: CCN(CC)c1ccc([C@H]2c3sc(=O)n(CC(=O)Nc4ccc(C)cc4)c3SC3C(=O)N(c4ccc(Cl)cc4)C(=O)C32)cc1
• InChI: InChI=1S/C33H31ClN4O4S2/c1-4-36(5-2)23-14-8-20(9-15-23)26-27-28(31(41)38(30(27)40)24-16-10-21(34)11-17-24)43-32-29(26)44-33(42)37(32)18-25(39)35-22-12-6-19(3)7-13-22/h6-17,26-28H,4-5,18H2,1-3H3,(H,35,39)/t26-,27?,28?/m1/s1
• InChIKey: YZPWWUDXEGXMRZ-VOYUOQKBSA-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 2-[(8S)-11-(4-chlorophenyl)-8-[4-(diethylamino)phenyl]-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-methylphenyl)acetamide?

The IUPAC name of 2-[(8S)-11-(4-chlorophenyl)-8-[4-(diethylamino)phenyl]-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-methylphenyl)acetamide (CID 16634824) is 2-[(8S)-11-(4-chlorophenyl)-8-[4-(diethylamino)phenyl]-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-methylphenyl)acetamide.

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

The canonical SMILES for 2-[(8S)-11-(4-chlorophenyl)-8-[4-(diethylamino)phenyl]-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-methylphenyl)acetamide is CCN(CC)c1ccc([C@H]2c3sc(=O)n(CC(=O)Nc4ccc(C)cc4)c3SC3C(=O)N(c4ccc(Cl)cc4)C(=O)C32)cc1.

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

The InChIKey is YZPWWUDXEGXMRZ-VOYUOQKBSA-N. The full InChI is InChI=1S/C33H31ClN4O4S2/c1-4-36(5-2)23-14-8-20(9-15-23)26-27-28(31(41)38(30(27)40)24-16-10-21(34)11-17-24)43-32-29(26)44-33(42)37(32)18-25(39)35-22-12-6-19(3)7-13-22/h6-17,26-28H,4-5,18H2,1-3H3,(H,35,39)/t26-,27?,28?/m1/s1.

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

2-[(8S)-11-(4-chlorophenyl)-8-[4-(diethylamino)phenyl]-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-methylphenyl)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 2-[(8S)-11-(4-chlorophenyl)-8-[4-(diethylamino)phenyl]-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 16634824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).