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

C31H27N5O6S2 — CID 43847511

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

2-[8-[4-(dimethylamino)phenyl]-11-(4-nitrophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-methylphenyl)acetamide (PubChem CID 43847511) has the molecular formula C31H27N5O6S2 and a molecular weight of 629.72 g/mol. Its IUPAC name is 2-[8-[4-(dimethylamino)phenyl]-11-(4-nitrophenyl)-5,10,12-trioxo-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-[8-[4-(dimethylamino)phenyl]-11-(4-nitrophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-methylphenyl)acetamide
• PubChem CID: 43847511
• Molecular Formula: C31H27N5O6S2
• Molecular Weight: 629.72 g/mol
• Exact Mass: 629.14
• IUPAC Name: 2-[8-[4-(dimethylamino)phenyl]-11-(4-nitrophenyl)-5,10,12-trioxo-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(c2ccc(N(C)C)cc2)C2C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)C2S3)cc1
• InChI: InChI=1S/C31H27N5O6S2/c1-17-4-8-19(9-5-17)32-23(37)16-34-30-27(44-31(34)40)24(18-6-10-20(11-7-18)33(2)3)25-26(43-30)29(39)35(28(25)38)21-12-14-22(15-13-21)36(41)42/h4-15,24-26H,16H2,1-3H3,(H,32,37)
• InChIKey: AUSRRJDWIDDQMV-UHFFFAOYSA-N
• XLogP: 4.63
• TPSA: 134.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	629.72
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[8-[4-(dimethylamino)phenyl]-11-(4-nitrophenyl)-5,10,12-trioxo-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-[8-[4-(dimethylamino)phenyl]-11-(4-nitrophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-methylphenyl)acetamide (CID 43847511) is 2-[8-[4-(dimethylamino)phenyl]-11-(4-nitrophenyl)-5,10,12-trioxo-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-[8-[4-(dimethylamino)phenyl]-11-(4-nitrophenyl)-5,10,12-trioxo-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-[8-[4-(dimethylamino)phenyl]-11-(4-nitrophenyl)-5,10,12-trioxo-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(c2ccc(N(C)C)cc2)C2C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)C2S3)cc1.

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

The InChIKey is AUSRRJDWIDDQMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27N5O6S2/c1-17-4-8-19(9-5-17)32-23(37)16-34-30-27(44-31(34)40)24(18-6-10-20(11-7-18)33(2)3)25-26(43-30)29(39)35(28(25)38)21-12-14-22(15-13-21)36(41)42/h4-15,24-26H,16H2,1-3H3,(H,32,37).

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

2-[8-[4-(dimethylamino)phenyl]-11-(4-nitrophenyl)-5,10,12-trioxo-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 629.72 g/mol, XLogP of 4.63, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[8-[4-(dimethylamino)phenyl]-11-(4-nitrophenyl)-5,10,12-trioxo-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 43847511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).