2-[8-[4-(dimethylamino)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]-N-naphthalen-2-ylacetamide

C35H30N4O4S2 — CID 43846905

About 2-[8-[4-(dimethylamino)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]-N-naphthalen-2-ylacetamide

2-[8-[4-(dimethylamino)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]-N-naphthalen-2-ylacetamide (PubChem CID 43846905) has the molecular formula C35H30N4O4S2 and a molecular weight of 634.78 g/mol. Its IUPAC name is 2-[8-[4-(dimethylamino)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]-N-naphthalen-2-ylacetamide.

Molecular Properties

• Compound Name: 2-[8-[4-(dimethylamino)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]-N-naphthalen-2-ylacetamide
• PubChem CID: 43846905
• Molecular Formula: C35H30N4O4S2
• Molecular Weight: 634.78 g/mol
• Exact Mass: 634.17
• IUPAC Name: 2-[8-[4-(dimethylamino)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]-N-naphthalen-2-ylacetamide
• SMILES: Cc1ccc(N2C(=O)C3Sc4c(sc(=O)n4CC(=O)Nc4ccc5ccccc5c4)C(c4ccc(N(C)C)cc4)C3C2=O)cc1
• InChI: InChI=1S/C35H30N4O4S2/c1-20-8-14-26(15-9-20)39-32(41)29-28(22-11-16-25(17-12-22)37(2)3)31-34(44-30(29)33(39)42)38(35(43)45-31)19-27(40)36-24-13-10-21-6-4-5-7-23(21)18-24/h4-18,28-30H,19H2,1-3H3,(H,36,40)
• InChIKey: FIRISDQLUCZJSW-UHFFFAOYSA-N
• XLogP: 5.87
• TPSA: 91.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.78
LogP ≤ 5	5.87
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-[8-[4-(dimethylamino)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]-N-naphthalen-2-ylacetamide?

The IUPAC name of 2-[8-[4-(dimethylamino)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]-N-naphthalen-2-ylacetamide (CID 43846905) is 2-[8-[4-(dimethylamino)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]-N-naphthalen-2-ylacetamide.

What is the SMILES notation for 2-[8-[4-(dimethylamino)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]-N-naphthalen-2-ylacetamide?

The canonical SMILES for 2-[8-[4-(dimethylamino)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]-N-naphthalen-2-ylacetamide is Cc1ccc(N2C(=O)C3Sc4c(sc(=O)n4CC(=O)Nc4ccc5ccccc5c4)C(c4ccc(N(C)C)cc4)C3C2=O)cc1.

What is the InChIKey of 2-[8-[4-(dimethylamino)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]-N-naphthalen-2-ylacetamide?

The InChIKey is FIRISDQLUCZJSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H30N4O4S2/c1-20-8-14-26(15-9-20)39-32(41)29-28(22-11-16-25(17-12-22)37(2)3)31-34(44-30(29)33(39)42)38(35(43)45-31)19-27(40)36-24-13-10-21-6-4-5-7-23(21)18-24/h4-18,28-30H,19H2,1-3H3,(H,36,40).

What are the key properties of 2-[8-[4-(dimethylamino)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]-N-naphthalen-2-ylacetamide?

2-[8-[4-(dimethylamino)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]-N-naphthalen-2-ylacetamide has a molecular weight of 634.78 g/mol, XLogP of 5.87, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[8-[4-(dimethylamino)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]-N-naphthalen-2-ylacetamide is sourced from PubChem (CID 43846905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).