2-[[4-ethyl-5-(7-methoxy-1-benzofuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-iodo-2-propan-2-ylphenyl)acetamide

C24H25IN4O3S — CID 126362337

About 2-[[4-ethyl-5-(7-methoxy-1-benzofuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-iodo-2-propan-2-ylphenyl)acetamide

2-[[4-ethyl-5-(7-methoxy-1-benzofuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-iodo-2-propan-2-ylphenyl)acetamide (PubChem CID 126362337) has the molecular formula C24H25IN4O3S and a molecular weight of 576.46 g/mol. Its IUPAC name is 2-[[4-ethyl-5-(7-methoxy-1-benzofuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-iodo-2-propan-2-ylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[4-ethyl-5-(7-methoxy-1-benzofuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-iodo-2-propan-2-ylphenyl)acetamide
• PubChem CID: 126362337
• Molecular Formula: C24H25IN4O3S
• Molecular Weight: 576.46 g/mol
• Exact Mass: 576.07
• IUPAC Name: 2-[[4-ethyl-5-(7-methoxy-1-benzofuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-iodo-2-propan-2-ylphenyl)acetamide
• SMILES: CCn1c(SCC(=O)Nc2ccc(I)cc2C(C)C)nnc1-c1cc2cccc(OC)c2o1
• InChI: InChI=1S/C24H25IN4O3S/c1-5-29-23(20-11-15-7-6-8-19(31-4)22(15)32-20)27-28-24(29)33-13-21(30)26-18-10-9-16(25)12-17(18)14(2)3/h6-12,14H,5,13H2,1-4H3,(H,26,30)
• InChIKey: ITEMIMRPWAPUPG-UHFFFAOYSA-N
• XLogP: 6.18
• TPSA: 82.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.46
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[4-ethyl-5-(7-methoxy-1-benzofuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-iodo-2-propan-2-ylphenyl)acetamide?

The IUPAC name of 2-[[4-ethyl-5-(7-methoxy-1-benzofuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-iodo-2-propan-2-ylphenyl)acetamide (CID 126362337) is 2-[[4-ethyl-5-(7-methoxy-1-benzofuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-iodo-2-propan-2-ylphenyl)acetamide.

What is the SMILES notation for 2-[[4-ethyl-5-(7-methoxy-1-benzofuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-iodo-2-propan-2-ylphenyl)acetamide?

The canonical SMILES for 2-[[4-ethyl-5-(7-methoxy-1-benzofuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-iodo-2-propan-2-ylphenyl)acetamide is CCn1c(SCC(=O)Nc2ccc(I)cc2C(C)C)nnc1-c1cc2cccc(OC)c2o1.

What is the InChIKey of 2-[[4-ethyl-5-(7-methoxy-1-benzofuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-iodo-2-propan-2-ylphenyl)acetamide?

The InChIKey is ITEMIMRPWAPUPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25IN4O3S/c1-5-29-23(20-11-15-7-6-8-19(31-4)22(15)32-20)27-28-24(29)33-13-21(30)26-18-10-9-16(25)12-17(18)14(2)3/h6-12,14H,5,13H2,1-4H3,(H,26,30).

What are the key properties of 2-[[4-ethyl-5-(7-methoxy-1-benzofuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-iodo-2-propan-2-ylphenyl)acetamide?

2-[[4-ethyl-5-(7-methoxy-1-benzofuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-iodo-2-propan-2-ylphenyl)acetamide has a molecular weight of 576.46 g/mol, XLogP of 6.18, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-ethyl-5-(7-methoxy-1-benzofuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-iodo-2-propan-2-ylphenyl)acetamide is sourced from PubChem (CID 126362337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).