N-(2-cyano-4-nitrophenyl)-2-[6-(2,4-dimethylphenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]acetamide

C24H19N7O4S — CID 16860764

About N-(2-cyano-4-nitrophenyl)-2-[6-(2,4-dimethylphenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]acetamide

N-(2-cyano-4-nitrophenyl)-2-[6-(2,4-dimethylphenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]acetamide (PubChem CID 16860764) has the molecular formula C24H19N7O4S and a molecular weight of 501.53 g/mol. Its IUPAC name is N-(2-cyano-4-nitrophenyl)-2-[6-(2,4-dimethylphenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]acetamide.

Molecular Properties

• Compound Name: N-(2-cyano-4-nitrophenyl)-2-[6-(2,4-dimethylphenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]acetamide
• PubChem CID: 16860764
• Molecular Formula: C24H19N7O4S
• Molecular Weight: 501.53 g/mol
• Exact Mass: 501.12
• IUPAC Name: N-(2-cyano-4-nitrophenyl)-2-[6-(2,4-dimethylphenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]acetamide
• SMILES: Cc1ccc(-n2ncc3c(=O)n4c(nc32)SCC4CC(=O)Nc2ccc([N+](=O)[O-])cc2C#N)c(C)c1
• InChI: InChI=1S/C24H19N7O4S/c1-13-3-6-20(14(2)7-13)30-22-18(11-26-30)23(33)29-17(12-36-24(29)28-22)9-21(32)27-19-5-4-16(31(34)35)8-15(19)10-25/h3-8,11,17H,9,12H2,1-2H3,(H,27,32)
• InChIKey: RYZKCHMXRPUUOF-UHFFFAOYSA-N
• XLogP: 3.65
• TPSA: 148.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.53
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(2-cyano-4-nitrophenyl)-2-[6-(2,4-dimethylphenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]acetamide?

The IUPAC name of N-(2-cyano-4-nitrophenyl)-2-[6-(2,4-dimethylphenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]acetamide (CID 16860764) is N-(2-cyano-4-nitrophenyl)-2-[6-(2,4-dimethylphenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]acetamide.

What is the SMILES notation for N-(2-cyano-4-nitrophenyl)-2-[6-(2,4-dimethylphenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]acetamide?

The canonical SMILES for N-(2-cyano-4-nitrophenyl)-2-[6-(2,4-dimethylphenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]acetamide is Cc1ccc(-n2ncc3c(=O)n4c(nc32)SCC4CC(=O)Nc2ccc([N+](=O)[O-])cc2C#N)c(C)c1.

What is the InChIKey of N-(2-cyano-4-nitrophenyl)-2-[6-(2,4-dimethylphenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]acetamide?

The InChIKey is RYZKCHMXRPUUOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N7O4S/c1-13-3-6-20(14(2)7-13)30-22-18(11-26-30)23(33)29-17(12-36-24(29)28-22)9-21(32)27-19-5-4-16(31(34)35)8-15(19)10-25/h3-8,11,17H,9,12H2,1-2H3,(H,27,32).

What are the key properties of N-(2-cyano-4-nitrophenyl)-2-[6-(2,4-dimethylphenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]acetamide?

N-(2-cyano-4-nitrophenyl)-2-[6-(2,4-dimethylphenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]acetamide has a molecular weight of 501.53 g/mol, XLogP of 3.65, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-cyano-4-nitrophenyl)-2-[6-(2,4-dimethylphenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]acetamide is sourced from PubChem (CID 16860764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).