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

C30H25N3O4S2 — CID 43846832

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

N-(3-methylphenyl)-2-[11-(4-methylphenyl)-5,10,12-trioxo-8-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide (PubChem CID 43846832) has the molecular formula C30H25N3O4S2 and a molecular weight of 555.68 g/mol. Its IUPAC name is N-(3-methylphenyl)-2-[11-(4-methylphenyl)-5,10,12-trioxo-8-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide.

Molecular Properties

• Compound Name: N-(3-methylphenyl)-2-[11-(4-methylphenyl)-5,10,12-trioxo-8-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide
• PubChem CID: 43846832
• Molecular Formula: C30H25N3O4S2
• Molecular Weight: 555.68 g/mol
• Exact Mass: 555.13
• IUPAC Name: N-(3-methylphenyl)-2-[11-(4-methylphenyl)-5,10,12-trioxo-8-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide
• SMILES: Cc1ccc(N2C(=O)C3Sc4c(sc(=O)n4CC(=O)Nc4cccc(C)c4)C(c4ccccc4)C3C2=O)cc1
• InChI: InChI=1S/C30H25N3O4S2/c1-17-11-13-21(14-12-17)33-27(35)24-23(19-8-4-3-5-9-19)26-29(38-25(24)28(33)36)32(30(37)39-26)16-22(34)31-20-10-6-7-18(2)15-20/h3-15,23-25H,16H2,1-2H3,(H,31,34)
• InChIKey: KEEZGWXRHMUSDL-UHFFFAOYSA-N
• XLogP: 4.96
• TPSA: 88.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.68
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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

The IUPAC name of N-(3-methylphenyl)-2-[11-(4-methylphenyl)-5,10,12-trioxo-8-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide (CID 43846832) is N-(3-methylphenyl)-2-[11-(4-methylphenyl)-5,10,12-trioxo-8-phenyl-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-(3-methylphenyl)-2-[11-(4-methylphenyl)-5,10,12-trioxo-8-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide?

The canonical SMILES for N-(3-methylphenyl)-2-[11-(4-methylphenyl)-5,10,12-trioxo-8-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide is Cc1ccc(N2C(=O)C3Sc4c(sc(=O)n4CC(=O)Nc4cccc(C)c4)C(c4ccccc4)C3C2=O)cc1.

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

The InChIKey is KEEZGWXRHMUSDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25N3O4S2/c1-17-11-13-21(14-12-17)33-27(35)24-23(19-8-4-3-5-9-19)26-29(38-25(24)28(33)36)32(30(37)39-26)16-22(34)31-20-10-6-7-18(2)15-20/h3-15,23-25H,16H2,1-2H3,(H,31,34).

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

N-(3-methylphenyl)-2-[11-(4-methylphenyl)-5,10,12-trioxo-8-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide has a molecular weight of 555.68 g/mol, XLogP of 4.96, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-methylphenyl)-2-[11-(4-methylphenyl)-5,10,12-trioxo-8-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide is sourced from PubChem (CID 43846832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).