2-[[11-(4-chlorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]sulfanyl]-N-(3,4-dimethylphenyl)acetamide

C23H19ClN6OS — CID 50786187

About 2-[[11-(4-chlorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]sulfanyl]-N-(3,4-dimethylphenyl)acetamide

2-[[11-(4-chlorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]sulfanyl]-N-(3,4-dimethylphenyl)acetamide (PubChem CID 50786187) has the molecular formula C23H19ClN6OS and a molecular weight of 462.97 g/mol. Its IUPAC name is 2-[[11-(4-chlorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]sulfanyl]-N-(3,4-dimethylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[11-(4-chlorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]sulfanyl]-N-(3,4-dimethylphenyl)acetamide
• PubChem CID: 50786187
• Molecular Formula: C23H19ClN6OS
• Molecular Weight: 462.97 g/mol
• Exact Mass: 462.10
• IUPAC Name: 2-[[11-(4-chlorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]sulfanyl]-N-(3,4-dimethylphenyl)acetamide
• SMILES: Cc1ccc(NC(=O)CSc2nnc3c4cc(-c5ccc(Cl)cc5)nn4ccn23)cc1C
• InChI: InChI=1S/C23H19ClN6OS/c1-14-3-8-18(11-15(14)2)25-21(31)13-32-23-27-26-22-20-12-19(16-4-6-17(24)7-5-16)28-30(20)10-9-29(22)23/h3-12H,13H2,1-2H3,(H,25,31)
• InChIKey: LKTSKAHCCLCJBD-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 76.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.97
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[11-(4-chlorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]sulfanyl]-N-(3,4-dimethylphenyl)acetamide?

The IUPAC name of 2-[[11-(4-chlorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]sulfanyl]-N-(3,4-dimethylphenyl)acetamide (CID 50786187) is 2-[[11-(4-chlorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]sulfanyl]-N-(3,4-dimethylphenyl)acetamide.

What is the SMILES notation for 2-[[11-(4-chlorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]sulfanyl]-N-(3,4-dimethylphenyl)acetamide?

The canonical SMILES for 2-[[11-(4-chlorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]sulfanyl]-N-(3,4-dimethylphenyl)acetamide is Cc1ccc(NC(=O)CSc2nnc3c4cc(-c5ccc(Cl)cc5)nn4ccn23)cc1C.

What is the InChIKey of 2-[[11-(4-chlorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]sulfanyl]-N-(3,4-dimethylphenyl)acetamide?

The InChIKey is LKTSKAHCCLCJBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN6OS/c1-14-3-8-18(11-15(14)2)25-21(31)13-32-23-27-26-22-20-12-19(16-4-6-17(24)7-5-16)28-30(20)10-9-29(22)23/h3-12H,13H2,1-2H3,(H,25,31).

What are the key properties of 2-[[11-(4-chlorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]sulfanyl]-N-(3,4-dimethylphenyl)acetamide?

2-[[11-(4-chlorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]sulfanyl]-N-(3,4-dimethylphenyl)acetamide has a molecular weight of 462.97 g/mol, XLogP of 5.05, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[11-(4-chlorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]sulfanyl]-N-(3,4-dimethylphenyl)acetamide is sourced from PubChem (CID 50786187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).