3-[3-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-yl]propanoic acid

C21H23N3O4S2 — CID 42925633

About 3-[3-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-yl]propanoic acid

3-[3-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-yl]propanoic acid (PubChem CID 42925633) has the molecular formula C21H23N3O4S2 and a molecular weight of 445.57 g/mol. Its IUPAC name is 3-[3-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[3-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-yl]propanoic acid
• PubChem CID: 42925633
• Molecular Formula: C21H23N3O4S2
• Molecular Weight: 445.57 g/mol
• Exact Mass: 445.11
• IUPAC Name: 3-[3-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-yl]propanoic acid
• SMILES: CCOc1cc2c(cc1CSc1nnc(-c3cccs3)n1CCC(=O)O)OC(C)C2
• InChI: InChI=1S/C21H23N3O4S2/c1-3-27-16-10-14-9-13(2)28-17(14)11-15(16)12-30-21-23-22-20(18-5-4-8-29-18)24(21)7-6-19(25)26/h4-5,8,10-11,13H,3,6-7,9,12H2,1-2H3,(H,25,26)
• InChIKey: AXRSUZGTLMFAKW-UHFFFAOYSA-N
• XLogP: 4.50
• TPSA: 86.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.57
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-yl]propanoic acid?

The IUPAC name of 3-[3-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-yl]propanoic acid (CID 42925633) is 3-[3-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-yl]propanoic acid.

What is the SMILES notation for 3-[3-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-yl]propanoic acid?

The canonical SMILES for 3-[3-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-yl]propanoic acid is CCOc1cc2c(cc1CSc1nnc(-c3cccs3)n1CCC(=O)O)OC(C)C2.

What is the InChIKey of 3-[3-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-yl]propanoic acid?

The InChIKey is AXRSUZGTLMFAKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O4S2/c1-3-27-16-10-14-9-13(2)28-17(14)11-15(16)12-30-21-23-22-20(18-5-4-8-29-18)24(21)7-6-19(25)26/h4-5,8,10-11,13H,3,6-7,9,12H2,1-2H3,(H,25,26).

What are the key properties of 3-[3-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-yl]propanoic acid?

3-[3-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-yl]propanoic acid has a molecular weight of 445.57 g/mol, XLogP of 4.50, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-yl]propanoic acid is sourced from PubChem (CID 42925633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).