2-[8,8-dimethyl-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-phenylacetamide

C24H20N4O6S2 — CID 16963724

IUPAC2-[8,8-dimethyl-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-phenylacetamide
SMILESCC1(C)c2sc(=O)n(CC(=O)Nc3ccccc3)c2SC2C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)C21
InChIInChI=1S/C24H20N4O6S2/c1-24(2)17-18(21(31)27(20(17)30)14-8-10-15(11-9-14)28(33)34)35-22-19(24)36-23(32)26(22)12-16(29)25-13-6-4-3-5-7-13/h3-11,17-18H,12H2,1-2H3,(H,25,29)
InChIKeyPPKMPBDBAPQNMN-UHFFFAOYSA-N
MW524.58 g/mol
LogP3.40
Rot. Bonds5

About 2-[8,8-dimethyl-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-phenylacetamide

2-[8,8-dimethyl-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-phenylacetamide (PubChem CID 16963724) has the molecular formula C24H20N4O6S2 and a molecular weight of 524.58 g/mol. Its IUPAC name is 2-[8,8-dimethyl-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-phenylacetamide.

Molecular Properties

Compound Name2-[8,8-dimethyl-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-phenylacetamide
PubChem CID16963724
Molecular FormulaC24H20N4O6S2
Molecular Weight524.58 g/mol
Exact Mass524.08
IUPAC Name2-[8,8-dimethyl-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-phenylacetamide
SMILESCC1(C)c2sc(=O)n(CC(=O)Nc3ccccc3)c2SC2C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)C21
InChIInChI=1S/C24H20N4O6S2/c1-24(2)17-18(21(31)27(20(17)30)14-8-10-15(11-9-14)28(33)34)35-22-19(24)36-23(32)26(22)12-16(29)25-13-6-4-3-5-7-13/h3-11,17-18H,12H2,1-2H3,(H,25,29)
InChIKeyPPKMPBDBAPQNMN-UHFFFAOYSA-N
XLogP3.40
TPSA131.62 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.58
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-[8,8-dimethyl-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-phenylacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[8,8-dimethyl-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-phenylacetamide?
The IUPAC name of 2-[8,8-dimethyl-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-phenylacetamide (CID 16963724) is 2-[8,8-dimethyl-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-phenylacetamide.
What is the SMILES notation for 2-[8,8-dimethyl-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-phenylacetamide?
The canonical SMILES for 2-[8,8-dimethyl-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-phenylacetamide is CC1(C)c2sc(=O)n(CC(=O)Nc3ccccc3)c2SC2C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)C21.
What is the InChIKey of 2-[8,8-dimethyl-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-phenylacetamide?
The InChIKey is PPKMPBDBAPQNMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N4O6S2/c1-24(2)17-18(21(31)27(20(17)30)14-8-10-15(11-9-14)28(33)34)35-22-19(24)36-23(32)26(22)12-16(29)25-13-6-4-3-5-7-13/h3-11,17-18H,12H2,1-2H3,(H,25,29).
What are the key properties of 2-[8,8-dimethyl-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-phenylacetamide?
2-[8,8-dimethyl-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-phenylacetamide has a molecular weight of 524.58 g/mol, XLogP of 3.40, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8,8-dimethyl-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-phenylacetamide is sourced from PubChem (CID 16963724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).