2-[(1S,9S)-8,8-dimethyl-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-(3-methylphenyl)acetamide

C26H25N3O4S2 — CID 19252254

About 2-[(1S,9S)-8,8-dimethyl-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-(3-methylphenyl)acetamide

2-[(1S,9S)-8,8-dimethyl-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-(3-methylphenyl)acetamide (PubChem CID 19252254) has the molecular formula C26H25N3O4S2 and a molecular weight of 507.64 g/mol. Its IUPAC name is 2-[(1S,9S)-8,8-dimethyl-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-(3-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(1S,9S)-8,8-dimethyl-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-(3-methylphenyl)acetamide
• PubChem CID: 19252254
• Molecular Formula: C26H25N3O4S2
• Molecular Weight: 507.64 g/mol
• Exact Mass: 507.13
• IUPAC Name: 2-[(1S,9S)-8,8-dimethyl-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-(3-methylphenyl)acetamide
• SMILES: Cc1ccc(N2C(=O)[C@H]3Sc4c(sc(=O)n4CC(=O)Nc4cccc(C)c4)C(C)(C)[C@H]3C2=O)cc1
• InChI: InChI=1S/C26H25N3O4S2/c1-14-8-10-17(11-9-14)29-22(31)19-20(23(29)32)34-24-21(26(19,3)4)35-25(33)28(24)13-18(30)27-16-7-5-6-15(2)12-16/h5-12,19-20H,13H2,1-4H3,(H,27,30)/t19-,20+/m1/s1
• InChIKey: PJZDCEHZBOHMOF-UXHICEINSA-N
• XLogP: 4.11
• TPSA: 88.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.64
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,9S)-8,8-dimethyl-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-(3-methylphenyl)acetamide?

The IUPAC name of 2-[(1S,9S)-8,8-dimethyl-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-(3-methylphenyl)acetamide (CID 19252254) is 2-[(1S,9S)-8,8-dimethyl-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-(3-methylphenyl)acetamide.

What is the SMILES notation for 2-[(1S,9S)-8,8-dimethyl-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-(3-methylphenyl)acetamide?

The canonical SMILES for 2-[(1S,9S)-8,8-dimethyl-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-(3-methylphenyl)acetamide is Cc1ccc(N2C(=O)[C@H]3Sc4c(sc(=O)n4CC(=O)Nc4cccc(C)c4)C(C)(C)[C@H]3C2=O)cc1.

What is the InChIKey of 2-[(1S,9S)-8,8-dimethyl-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-(3-methylphenyl)acetamide?

The InChIKey is PJZDCEHZBOHMOF-UXHICEINSA-N. The full InChI is InChI=1S/C26H25N3O4S2/c1-14-8-10-17(11-9-14)29-22(31)19-20(23(29)32)34-24-21(26(19,3)4)35-25(33)28(24)13-18(30)27-16-7-5-6-15(2)12-16/h5-12,19-20H,13H2,1-4H3,(H,27,30)/t19-,20+/m1/s1.

What are the key properties of 2-[(1S,9S)-8,8-dimethyl-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-(3-methylphenyl)acetamide?

2-[(1S,9S)-8,8-dimethyl-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-(3-methylphenyl)acetamide has a molecular weight of 507.64 g/mol, XLogP of 4.11, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1S,9S)-8,8-dimethyl-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-(3-methylphenyl)acetamide is sourced from PubChem (CID 19252254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).