2-[(8S)-8-[4-(dimethylamino)phenyl]-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-methoxyphenyl)acetamide

C32H30N4O5S2 — CID 16634492

About 2-[(8S)-8-[4-(dimethylamino)phenyl]-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-methoxyphenyl)acetamide

2-[(8S)-8-[4-(dimethylamino)phenyl]-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-methoxyphenyl)acetamide (PubChem CID 16634492) has the molecular formula C32H30N4O5S2 and a molecular weight of 614.75 g/mol. Its IUPAC name is 2-[(8S)-8-[4-(dimethylamino)phenyl]-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-methoxyphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(8S)-8-[4-(dimethylamino)phenyl]-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-methoxyphenyl)acetamide
• PubChem CID: 16634492
• Molecular Formula: C32H30N4O5S2
• Molecular Weight: 614.75 g/mol
• Exact Mass: 614.17
• IUPAC Name: 2-[(8S)-8-[4-(dimethylamino)phenyl]-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-methoxyphenyl)acetamide
• SMILES: COc1ccc(NC(=O)Cn2c3c(sc2=O)[C@H](c2ccc(N(C)C)cc2)C2C(=O)N(c4ccc(C)cc4)C(=O)C2S3)cc1
• InChI: InChI=1S/C32H30N4O5S2/c1-18-5-11-22(12-6-18)36-29(38)26-25(19-7-13-21(14-8-19)34(2)3)28-31(42-27(26)30(36)39)35(32(40)43-28)17-24(37)33-20-9-15-23(41-4)16-10-20/h5-16,25-27H,17H2,1-4H3,(H,33,37)/t25-,26?,27?/m1/s1
• InChIKey: KDZXWCHWFRZYRC-FKDZAPPDSA-N
• XLogP: 4.73
• TPSA: 100.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	614.75
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'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-[(8S)-8-[4-(dimethylamino)phenyl]-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-methoxyphenyl)acetamide?

The IUPAC name of 2-[(8S)-8-[4-(dimethylamino)phenyl]-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-methoxyphenyl)acetamide (CID 16634492) is 2-[(8S)-8-[4-(dimethylamino)phenyl]-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-methoxyphenyl)acetamide.

What is the SMILES notation for 2-[(8S)-8-[4-(dimethylamino)phenyl]-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-methoxyphenyl)acetamide?

The canonical SMILES for 2-[(8S)-8-[4-(dimethylamino)phenyl]-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-methoxyphenyl)acetamide is COc1ccc(NC(=O)Cn2c3c(sc2=O)[C@H](c2ccc(N(C)C)cc2)C2C(=O)N(c4ccc(C)cc4)C(=O)C2S3)cc1.

What is the InChIKey of 2-[(8S)-8-[4-(dimethylamino)phenyl]-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-methoxyphenyl)acetamide?

The InChIKey is KDZXWCHWFRZYRC-FKDZAPPDSA-N. The full InChI is InChI=1S/C32H30N4O5S2/c1-18-5-11-22(12-6-18)36-29(38)26-25(19-7-13-21(14-8-19)34(2)3)28-31(42-27(26)30(36)39)35(32(40)43-28)17-24(37)33-20-9-15-23(41-4)16-10-20/h5-16,25-27H,17H2,1-4H3,(H,33,37)/t25-,26?,27?/m1/s1.

What are the key properties of 2-[(8S)-8-[4-(dimethylamino)phenyl]-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-methoxyphenyl)acetamide?

2-[(8S)-8-[4-(dimethylamino)phenyl]-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-methoxyphenyl)acetamide has a molecular weight of 614.75 g/mol, XLogP of 4.73, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(8S)-8-[4-(dimethylamino)phenyl]-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-methoxyphenyl)acetamide is sourced from PubChem (CID 16634492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).