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

C22H18N6O4S — CID 16859399

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

2-[6-(2-methylphenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]-N-(2-nitrophenyl)acetamide (PubChem CID 16859399) has the molecular formula C22H18N6O4S and a molecular weight of 462.49 g/mol. Its IUPAC name is 2-[6-(2-methylphenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]-N-(2-nitrophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[6-(2-methylphenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]-N-(2-nitrophenyl)acetamide
• PubChem CID: 16859399
• Molecular Formula: C22H18N6O4S
• Molecular Weight: 462.49 g/mol
• Exact Mass: 462.11
• IUPAC Name: 2-[6-(2-methylphenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]-N-(2-nitrophenyl)acetamide
• SMILES: Cc1ccccc1-n1ncc2c(=O)n3c(nc21)SCC3CC(=O)Nc1ccccc1[N+](=O)[O-]
• InChI: InChI=1S/C22H18N6O4S/c1-13-6-2-4-8-17(13)27-20-15(11-23-27)21(30)26-14(12-33-22(26)25-20)10-19(29)24-16-7-3-5-9-18(16)28(31)32/h2-9,11,14H,10,12H2,1H3,(H,24,29)
• InChIKey: OWAUICYZFZJQMP-UHFFFAOYSA-N
• XLogP: 3.47
• TPSA: 124.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	462.49
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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

The IUPAC name of 2-[6-(2-methylphenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]-N-(2-nitrophenyl)acetamide (CID 16859399) is 2-[6-(2-methylphenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]-N-(2-nitrophenyl)acetamide.

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

The canonical SMILES for 2-[6-(2-methylphenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]-N-(2-nitrophenyl)acetamide is Cc1ccccc1-n1ncc2c(=O)n3c(nc21)SCC3CC(=O)Nc1ccccc1[N+](=O)[O-].

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

The InChIKey is OWAUICYZFZJQMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N6O4S/c1-13-6-2-4-8-17(13)27-20-15(11-23-27)21(30)26-14(12-33-22(26)25-20)10-19(29)24-16-7-3-5-9-18(16)28(31)32/h2-9,11,14H,10,12H2,1H3,(H,24,29).

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

2-[6-(2-methylphenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]-N-(2-nitrophenyl)acetamide has a molecular weight of 462.49 g/mol, XLogP of 3.47, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-(2-methylphenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]-N-(2-nitrophenyl)acetamide is sourced from PubChem (CID 16859399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).