2-[(8R)-8-(3,4-dimethoxyphenyl)-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-phenylacetamide

C31H27N3O6S2 — CID 43845753

About 2-[(8R)-8-(3,4-dimethoxyphenyl)-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-phenylacetamide

2-[(8R)-8-(3,4-dimethoxyphenyl)-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-phenylacetamide (PubChem CID 43845753) has the molecular formula C31H27N3O6S2 and a molecular weight of 601.71 g/mol. Its IUPAC name is 2-[(8R)-8-(3,4-dimethoxyphenyl)-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-phenylacetamide.

Molecular Properties

• Compound Name: 2-[(8R)-8-(3,4-dimethoxyphenyl)-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-phenylacetamide
• PubChem CID: 43845753
• Molecular Formula: C31H27N3O6S2
• Molecular Weight: 601.71 g/mol
• Exact Mass: 601.13
• IUPAC Name: 2-[(8R)-8-(3,4-dimethoxyphenyl)-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-phenylacetamide
• SMILES: COc1ccc([C@@H]2c3sc(=O)n(CC(=O)Nc4ccccc4)c3SC3C(=O)N(c4ccc(C)cc4)C(=O)C32)cc1OC
• InChI: InChI=1S/C31H27N3O6S2/c1-17-9-12-20(13-10-17)34-28(36)25-24(18-11-14-21(39-2)22(15-18)40-3)27-30(41-26(25)29(34)37)33(31(38)42-27)16-23(35)32-19-7-5-4-6-8-19/h4-15,24-26H,16H2,1-3H3,(H,32,35)/t24-,25?,26?/m0/s1
• InChIKey: JTGGZQWNHOJXPK-IHSPPPAMSA-N
• XLogP: 4.67
• TPSA: 106.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	601.71
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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-(3,4-dimethoxyphenyl)-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-phenylacetamide?

The IUPAC name of 2-[(8R)-8-(3,4-dimethoxyphenyl)-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-phenylacetamide (CID 43845753) is 2-[(8R)-8-(3,4-dimethoxyphenyl)-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-phenylacetamide.

What is the SMILES notation for 2-[(8R)-8-(3,4-dimethoxyphenyl)-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-phenylacetamide?

The canonical SMILES for 2-[(8R)-8-(3,4-dimethoxyphenyl)-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-phenylacetamide is COc1ccc([C@@H]2c3sc(=O)n(CC(=O)Nc4ccccc4)c3SC3C(=O)N(c4ccc(C)cc4)C(=O)C32)cc1OC.

What is the InChIKey of 2-[(8R)-8-(3,4-dimethoxyphenyl)-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-phenylacetamide?

The InChIKey is JTGGZQWNHOJXPK-IHSPPPAMSA-N. The full InChI is InChI=1S/C31H27N3O6S2/c1-17-9-12-20(13-10-17)34-28(36)25-24(18-11-14-21(39-2)22(15-18)40-3)27-30(41-26(25)29(34)37)33(31(38)42-27)16-23(35)32-19-7-5-4-6-8-19/h4-15,24-26H,16H2,1-3H3,(H,32,35)/t24-,25?,26?/m0/s1.

What are the key properties of 2-[(8R)-8-(3,4-dimethoxyphenyl)-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-phenylacetamide?

2-[(8R)-8-(3,4-dimethoxyphenyl)-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-phenylacetamide has a molecular weight of 601.71 g/mol, XLogP of 4.67, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(8R)-8-(3,4-dimethoxyphenyl)-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-phenylacetamide is sourced from PubChem (CID 43845753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).