2-[(8R)-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-chlorophenyl)acetamide

C33H30ClN3O4S2 — CID 43845768

About 2-[(8R)-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-chlorophenyl)acetamide

2-[(8R)-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-chlorophenyl)acetamide (PubChem CID 43845768) has the molecular formula C33H30ClN3O4S2 and a molecular weight of 632.21 g/mol. Its IUPAC name is 2-[(8R)-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-chlorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(8R)-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-chlorophenyl)acetamide
• PubChem CID: 43845768
• Molecular Formula: C33H30ClN3O4S2
• Molecular Weight: 632.21 g/mol
• Exact Mass: 631.14
• IUPAC Name: 2-[(8R)-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-chlorophenyl)acetamide
• SMILES: Cc1ccc(N2C(=O)C3Sc4c(sc(=O)n4CC(=O)Nc4ccc(Cl)cc4)[C@@H](c4ccc(C(C)(C)C)cc4)C3C2=O)cc1
• InChI: InChI=1S/C33H30ClN3O4S2/c1-18-5-15-23(16-6-18)37-29(39)26-25(19-7-9-20(10-8-19)33(2,3)4)28-31(42-27(26)30(37)40)36(32(41)43-28)17-24(38)35-22-13-11-21(34)12-14-22/h5-16,25-27H,17H2,1-4H3,(H,35,38)/t25-,26?,27?/m0/s1
• InChIKey: FMELNUSDIKVTSP-JRFCFUNGSA-N
• XLogP: 6.60
• 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	632.21
LogP ≤ 5	6.60
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-[(8R)-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-chlorophenyl)acetamide?

The IUPAC name of 2-[(8R)-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-chlorophenyl)acetamide (CID 43845768) is 2-[(8R)-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-chlorophenyl)acetamide.

What is the SMILES notation for 2-[(8R)-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-chlorophenyl)acetamide?

The canonical SMILES for 2-[(8R)-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-chlorophenyl)acetamide is Cc1ccc(N2C(=O)C3Sc4c(sc(=O)n4CC(=O)Nc4ccc(Cl)cc4)[C@@H](c4ccc(C(C)(C)C)cc4)C3C2=O)cc1.

What is the InChIKey of 2-[(8R)-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-chlorophenyl)acetamide?

The InChIKey is FMELNUSDIKVTSP-JRFCFUNGSA-N. The full InChI is InChI=1S/C33H30ClN3O4S2/c1-18-5-15-23(16-6-18)37-29(39)26-25(19-7-9-20(10-8-19)33(2,3)4)28-31(42-27(26)30(37)40)36(32(41)43-28)17-24(38)35-22-13-11-21(34)12-14-22/h5-16,25-27H,17H2,1-4H3,(H,35,38)/t25-,26?,27?/m0/s1.

What are the key properties of 2-[(8R)-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-chlorophenyl)acetamide?

2-[(8R)-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-chlorophenyl)acetamide has a molecular weight of 632.21 g/mol, XLogP of 6.60, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(8R)-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-chlorophenyl)acetamide is sourced from PubChem (CID 43845768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).