2-[[5-(1-benzothiophen-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide

C22H20N4OS2 — CID 19723635

About 2-[[5-(1-benzothiophen-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide

2-[[5-(1-benzothiophen-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide (PubChem CID 19723635) has the molecular formula C22H20N4OS2 and a molecular weight of 420.56 g/mol. Its IUPAC name is 2-[[5-(1-benzothiophen-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[5-(1-benzothiophen-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide
• PubChem CID: 19723635
• Molecular Formula: C22H20N4OS2
• Molecular Weight: 420.56 g/mol
• Exact Mass: 420.11
• IUPAC Name: 2-[[5-(1-benzothiophen-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide
• SMILES: C=CCn1c(SCC(=O)Nc2cccc(C)c2)nnc1-c1csc2ccccc12
• InChI: InChI=1S/C22H20N4OS2/c1-3-11-26-21(18-13-28-19-10-5-4-9-17(18)19)24-25-22(26)29-14-20(27)23-16-8-6-7-15(2)12-16/h3-10,12-13H,1,11,14H2,2H3,(H,23,27)
• InChIKey: YQBGJHGMFVSCEH-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 59.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	420.56
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(1-benzothiophen-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide?

The IUPAC name of 2-[[5-(1-benzothiophen-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide (CID 19723635) is 2-[[5-(1-benzothiophen-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide.

What is the SMILES notation for 2-[[5-(1-benzothiophen-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide?

The canonical SMILES for 2-[[5-(1-benzothiophen-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide is C=CCn1c(SCC(=O)Nc2cccc(C)c2)nnc1-c1csc2ccccc12.

What is the InChIKey of 2-[[5-(1-benzothiophen-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide?

The InChIKey is YQBGJHGMFVSCEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4OS2/c1-3-11-26-21(18-13-28-19-10-5-4-9-17(18)19)24-25-22(26)29-14-20(27)23-16-8-6-7-15(2)12-16/h3-10,12-13H,1,11,14H2,2H3,(H,23,27).

What are the key properties of 2-[[5-(1-benzothiophen-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide?

2-[[5-(1-benzothiophen-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide has a molecular weight of 420.56 g/mol, XLogP of 5.39, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(1-benzothiophen-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide is sourced from PubChem (CID 19723635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).