2-[(1R,8R,9R)-8-[4-(dimethylamino)phenyl]-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-methylphenyl)acetamide

C31H28N4O4S2 — CID 19249141

About 2-[(1R,8R,9R)-8-[4-(dimethylamino)phenyl]-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-methylphenyl)acetamide

2-[(1R,8R,9R)-8-[4-(dimethylamino)phenyl]-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-methylphenyl)acetamide (PubChem CID 19249141) has the molecular formula C31H28N4O4S2 and a molecular weight of 584.72 g/mol. Its IUPAC name is 2-[(1R,8R,9R)-8-[4-(dimethylamino)phenyl]-5,10,12-trioxo-11-phenyl-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-[(1R,8R,9R)-8-[4-(dimethylamino)phenyl]-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-methylphenyl)acetamide
• PubChem CID: 19249141
• Molecular Formula: C31H28N4O4S2
• Molecular Weight: 584.72 g/mol
• Exact Mass: 584.16
• IUPAC Name: 2-[(1R,8R,9R)-8-[4-(dimethylamino)phenyl]-5,10,12-trioxo-11-phenyl-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@@H](c2ccc(N(C)C)cc2)[C@@H]2C(=O)N(c4ccccc4)C(=O)[C@@H]2S3)cc1
• InChI: InChI=1S/C31H28N4O4S2/c1-18-9-13-20(14-10-18)32-23(36)17-34-30-27(41-31(34)39)24(19-11-15-21(16-12-19)33(2)3)25-26(40-30)29(38)35(28(25)37)22-7-5-4-6-8-22/h4-16,24-26H,17H2,1-3H3,(H,32,36)/t24-,25-,26+/m0/s1
• InChIKey: OKTIFMSPYDGOOP-KKUQBAQOSA-N
• XLogP: 4.72
• TPSA: 91.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.72
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-[(1R,8R,9R)-8-[4-(dimethylamino)phenyl]-5,10,12-trioxo-11-phenyl-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-[(1R,8R,9R)-8-[4-(dimethylamino)phenyl]-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-methylphenyl)acetamide (CID 19249141) is 2-[(1R,8R,9R)-8-[4-(dimethylamino)phenyl]-5,10,12-trioxo-11-phenyl-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-[(1R,8R,9R)-8-[4-(dimethylamino)phenyl]-5,10,12-trioxo-11-phenyl-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-[(1R,8R,9R)-8-[4-(dimethylamino)phenyl]-5,10,12-trioxo-11-phenyl-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@@H](c2ccc(N(C)C)cc2)[C@@H]2C(=O)N(c4ccccc4)C(=O)[C@@H]2S3)cc1.

What is the InChIKey of 2-[(1R,8R,9R)-8-[4-(dimethylamino)phenyl]-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-methylphenyl)acetamide?

The InChIKey is OKTIFMSPYDGOOP-KKUQBAQOSA-N. The full InChI is InChI=1S/C31H28N4O4S2/c1-18-9-13-20(14-10-18)32-23(36)17-34-30-27(41-31(34)39)24(19-11-15-21(16-12-19)33(2)3)25-26(40-30)29(38)35(28(25)37)22-7-5-4-6-8-22/h4-16,24-26H,17H2,1-3H3,(H,32,36)/t24-,25-,26+/m0/s1.

What are the key properties of 2-[(1R,8R,9R)-8-[4-(dimethylamino)phenyl]-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-methylphenyl)acetamide?

2-[(1R,8R,9R)-8-[4-(dimethylamino)phenyl]-5,10,12-trioxo-11-phenyl-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 584.72 g/mol, XLogP of 4.72, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1R,8R,9R)-8-[4-(dimethylamino)phenyl]-5,10,12-trioxo-11-phenyl-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 19249141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).