2-[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-naphthalen-1-ylacetamide

C36H31ClN4O4S2 — CID 43847271

About 2-[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-naphthalen-1-ylacetamide

2-[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-naphthalen-1-ylacetamide (PubChem CID 43847271) has the molecular formula C36H31ClN4O4S2 and a molecular weight of 683.26 g/mol. Its IUPAC name is 2-[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-naphthalen-1-ylacetamide.

Molecular Properties

• Compound Name: 2-[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-naphthalen-1-ylacetamide
• PubChem CID: 43847271
• Molecular Formula: C36H31ClN4O4S2
• Molecular Weight: 683.26 g/mol
• Exact Mass: 682.15
• IUPAC Name: 2-[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-naphthalen-1-ylacetamide
• SMILES: CCN(CC)c1ccc(C2c3sc(=O)n(CC(=O)Nc4cccc5ccccc45)c3SC3C(=O)N(c4ccc(Cl)cc4)C(=O)C32)cc1
• InChI: InChI=1S/C36H31ClN4O4S2/c1-3-39(4-2)24-16-12-22(13-17-24)29-30-31(34(44)41(33(30)43)25-18-14-23(37)15-19-25)46-35-32(29)47-36(45)40(35)20-28(42)38-27-11-7-9-21-8-5-6-10-26(21)27/h5-19,29-31H,3-4,20H2,1-2H3,(H,38,42)
• InChIKey: WKHLRDGQANEOBB-UHFFFAOYSA-N
• XLogP: 7.00
• TPSA: 91.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	683.26
LogP ≤ 5	7.00
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-[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-naphthalen-1-ylacetamide?

The IUPAC name of 2-[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-naphthalen-1-ylacetamide (CID 43847271) is 2-[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-naphthalen-1-ylacetamide.

What is the SMILES notation for 2-[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-naphthalen-1-ylacetamide?

The canonical SMILES for 2-[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-naphthalen-1-ylacetamide is CCN(CC)c1ccc(C2c3sc(=O)n(CC(=O)Nc4cccc5ccccc45)c3SC3C(=O)N(c4ccc(Cl)cc4)C(=O)C32)cc1.

What is the InChIKey of 2-[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-naphthalen-1-ylacetamide?

The InChIKey is WKHLRDGQANEOBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H31ClN4O4S2/c1-3-39(4-2)24-16-12-22(13-17-24)29-30-31(34(44)41(33(30)43)25-18-14-23(37)15-19-25)46-35-32(29)47-36(45)40(35)20-28(42)38-27-11-7-9-21-8-5-6-10-26(21)27/h5-19,29-31H,3-4,20H2,1-2H3,(H,38,42).

What are the key properties of 2-[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-naphthalen-1-ylacetamide?

2-[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-naphthalen-1-ylacetamide has a molecular weight of 683.26 g/mol, XLogP of 7.00, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[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-naphthalen-1-ylacetamide is sourced from PubChem (CID 43847271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).