2-[[5-(7-methoxy-1-benzofuran-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide

C26H22N4O3S — CID 3514221

About 2-[[5-(7-methoxy-1-benzofuran-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide

2-[[5-(7-methoxy-1-benzofuran-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide (PubChem CID 3514221) has the molecular formula C26H22N4O3S and a molecular weight of 470.55 g/mol. Its IUPAC name is 2-[[5-(7-methoxy-1-benzofuran-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide.

Molecular Properties

• Compound Name: 2-[[5-(7-methoxy-1-benzofuran-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide
• PubChem CID: 3514221
• Molecular Formula: C26H22N4O3S
• Molecular Weight: 470.55 g/mol
• Exact Mass: 470.14
• IUPAC Name: 2-[[5-(7-methoxy-1-benzofuran-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide
• SMILES: C=CCn1c(SCC(=O)Nc2cccc3ccccc23)nnc1-c1cc2cccc(OC)c2o1
• InChI: InChI=1S/C26H22N4O3S/c1-3-14-30-25(22-15-18-10-7-13-21(32-2)24(18)33-22)28-29-26(30)34-16-23(31)27-20-12-6-9-17-8-4-5-11-19(17)20/h3-13,15H,1,14,16H2,2H3,(H,27,31)
• InChIKey: DRYQTYDNWSUDSI-UHFFFAOYSA-N
• XLogP: 5.77
• TPSA: 82.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.55
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(7-methoxy-1-benzofuran-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide?

The IUPAC name of 2-[[5-(7-methoxy-1-benzofuran-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide (CID 3514221) is 2-[[5-(7-methoxy-1-benzofuran-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide.

What is the SMILES notation for 2-[[5-(7-methoxy-1-benzofuran-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide?

The canonical SMILES for 2-[[5-(7-methoxy-1-benzofuran-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide is C=CCn1c(SCC(=O)Nc2cccc3ccccc23)nnc1-c1cc2cccc(OC)c2o1.

What is the InChIKey of 2-[[5-(7-methoxy-1-benzofuran-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide?

The InChIKey is DRYQTYDNWSUDSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N4O3S/c1-3-14-30-25(22-15-18-10-7-13-21(32-2)24(18)33-22)28-29-26(30)34-16-23(31)27-20-12-6-9-17-8-4-5-11-19(17)20/h3-13,15H,1,14,16H2,2H3,(H,27,31).

What are the key properties of 2-[[5-(7-methoxy-1-benzofuran-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide?

2-[[5-(7-methoxy-1-benzofuran-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide has a molecular weight of 470.55 g/mol, XLogP of 5.77, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(7-methoxy-1-benzofuran-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide is sourced from PubChem (CID 3514221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).