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

C23H22N6O2S — CID 16860590

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

2-[6-(3,4-dimethylphenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]-N-(3-methyl-2-pyridinyl)acetamide (PubChem CID 16860590) has the molecular formula C23H22N6O2S and a molecular weight of 446.54 g/mol. Its IUPAC name is 2-[6-(3,4-dimethylphenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]-N-(3-methyl-2-pyridinyl)acetamide.

Molecular Properties

• Compound Name: 2-[6-(3,4-dimethylphenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]-N-(3-methyl-2-pyridinyl)acetamide
• PubChem CID: 16860590
• Molecular Formula: C23H22N6O2S
• Molecular Weight: 446.54 g/mol
• Exact Mass: 446.15
• IUPAC Name: 2-[6-(3,4-dimethylphenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]-N-(3-methyl-2-pyridinyl)acetamide
• SMILES: Cc1ccc(-n2ncc3c(=O)n4c(nc32)SCC4CC(=O)Nc2ncccc2C)cc1C
• InChI: InChI=1S/C23H22N6O2S/c1-13-6-7-16(9-15(13)3)29-21-18(11-25-29)22(31)28-17(12-32-23(28)27-21)10-19(30)26-20-14(2)5-4-8-24-20/h4-9,11,17H,10,12H2,1-3H3,(H,24,26,30)
• InChIKey: FUQPPEMHAJNQEU-UHFFFAOYSA-N
• XLogP: 3.58
• TPSA: 94.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.54
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-[6-(3,4-dimethylphenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]-N-(3-methyl-2-pyridinyl)acetamide (CID 16860590) is 2-[6-(3,4-dimethylphenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]-N-(3-methyl-2-pyridinyl)acetamide.

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

The canonical SMILES for 2-[6-(3,4-dimethylphenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]-N-(3-methyl-2-pyridinyl)acetamide is Cc1ccc(-n2ncc3c(=O)n4c(nc32)SCC4CC(=O)Nc2ncccc2C)cc1C.

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

The InChIKey is FUQPPEMHAJNQEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6O2S/c1-13-6-7-16(9-15(13)3)29-21-18(11-25-29)22(31)28-17(12-32-23(28)27-21)10-19(30)26-20-14(2)5-4-8-24-20/h4-9,11,17H,10,12H2,1-3H3,(H,24,26,30).

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

2-[6-(3,4-dimethylphenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]-N-(3-methyl-2-pyridinyl)acetamide has a molecular weight of 446.54 g/mol, XLogP of 3.58, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-(3,4-dimethylphenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]-N-(3-methyl-2-pyridinyl)acetamide is sourced from PubChem (CID 16860590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).