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

C23H19ClN6OS — CID 50786234

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

N-(3-chlorophenyl)-2-[[11-(3,4-dimethylphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]sulfanyl]acetamide (PubChem CID 50786234) has the molecular formula C23H19ClN6OS and a molecular weight of 462.97 g/mol. Its IUPAC name is N-(3-chlorophenyl)-2-[[11-(3,4-dimethylphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(3-chlorophenyl)-2-[[11-(3,4-dimethylphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]sulfanyl]acetamide
• PubChem CID: 50786234
• Molecular Formula: C23H19ClN6OS
• Molecular Weight: 462.97 g/mol
• Exact Mass: 462.10
• IUPAC Name: N-(3-chlorophenyl)-2-[[11-(3,4-dimethylphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]sulfanyl]acetamide
• SMILES: Cc1ccc(-c2cc3c4nnc(SCC(=O)Nc5cccc(Cl)c5)n4ccn3n2)cc1C
• InChI: InChI=1S/C23H19ClN6OS/c1-14-6-7-16(10-15(14)2)19-12-20-22-26-27-23(29(22)8-9-30(20)28-19)32-13-21(31)25-18-5-3-4-17(24)11-18/h3-12H,13H2,1-2H3,(H,25,31)
• InChIKey: BKZSRQMBVOYKGM-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 N-(3-chlorophenyl)-2-[[11-(3,4-dimethylphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]sulfanyl]acetamide?

The IUPAC name of N-(3-chlorophenyl)-2-[[11-(3,4-dimethylphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]sulfanyl]acetamide (CID 50786234) is N-(3-chlorophenyl)-2-[[11-(3,4-dimethylphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]sulfanyl]acetamide.

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

The canonical SMILES for N-(3-chlorophenyl)-2-[[11-(3,4-dimethylphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]sulfanyl]acetamide is Cc1ccc(-c2cc3c4nnc(SCC(=O)Nc5cccc(Cl)c5)n4ccn3n2)cc1C.

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

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

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

N-(3-chlorophenyl)-2-[[11-(3,4-dimethylphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]sulfanyl]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 N-(3-chlorophenyl)-2-[[11-(3,4-dimethylphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]sulfanyl]acetamide is sourced from PubChem (CID 50786234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).