2-[8-(4-tert-butylphenyl)-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-(4-methylphenyl)acetamide

C34H33N3O4S2 — CID 16558105

About 2-[8-(4-tert-butylphenyl)-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-(4-methylphenyl)acetamide

2-[8-(4-tert-butylphenyl)-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-(4-methylphenyl)acetamide (PubChem CID 16558105) has the molecular formula C34H33N3O4S2 and a molecular weight of 611.79 g/mol. Its IUPAC name is 2-[8-(4-tert-butylphenyl)-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-(4-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[8-(4-tert-butylphenyl)-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-(4-methylphenyl)acetamide
• PubChem CID: 16558105
• Molecular Formula: C34H33N3O4S2
• Molecular Weight: 611.79 g/mol
• Exact Mass: 611.19
• IUPAC Name: 2-[8-(4-tert-butylphenyl)-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-(4-methylphenyl)acetamide
• SMILES: Cc1ccc(NC(=O)Cn2c3c(sc2=O)C(c2ccc(C(C)(C)C)cc2)C2C(=O)N(c4ccc(C)cc4)C(=O)C2S3)cc1
• InChI: InChI=1S/C34H33N3O4S2/c1-19-6-14-23(15-7-19)35-25(38)18-36-32-29(43-33(36)41)26(21-10-12-22(13-11-21)34(3,4)5)27-28(42-32)31(40)37(30(27)39)24-16-8-20(2)9-17-24/h6-17,26-28H,18H2,1-5H3,(H,35,38)
• InChIKey: JVFBOBCPWZEPJY-UHFFFAOYSA-N
• XLogP: 6.26
• TPSA: 88.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.79
LogP ≤ 5	6.26
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 2-[8-(4-tert-butylphenyl)-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-(4-methylphenyl)acetamide?

The IUPAC name of 2-[8-(4-tert-butylphenyl)-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-(4-methylphenyl)acetamide (CID 16558105) is 2-[8-(4-tert-butylphenyl)-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-(4-methylphenyl)acetamide.

What is the SMILES notation for 2-[8-(4-tert-butylphenyl)-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-(4-methylphenyl)acetamide?

The canonical SMILES for 2-[8-(4-tert-butylphenyl)-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-(4-methylphenyl)acetamide is Cc1ccc(NC(=O)Cn2c3c(sc2=O)C(c2ccc(C(C)(C)C)cc2)C2C(=O)N(c4ccc(C)cc4)C(=O)C2S3)cc1.

What is the InChIKey of 2-[8-(4-tert-butylphenyl)-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-(4-methylphenyl)acetamide?

The InChIKey is JVFBOBCPWZEPJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33N3O4S2/c1-19-6-14-23(15-7-19)35-25(38)18-36-32-29(43-33(36)41)26(21-10-12-22(13-11-21)34(3,4)5)27-28(42-32)31(40)37(30(27)39)24-16-8-20(2)9-17-24/h6-17,26-28H,18H2,1-5H3,(H,35,38).

What are the key properties of 2-[8-(4-tert-butylphenyl)-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-(4-methylphenyl)acetamide?

2-[8-(4-tert-butylphenyl)-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-(4-methylphenyl)acetamide has a molecular weight of 611.79 g/mol, XLogP of 6.26, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[8-(4-tert-butylphenyl)-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-(4-methylphenyl)acetamide is sourced from PubChem (CID 16558105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).