ethyl 3-[2-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]-1-benzofuran-5-yl]-2-methylsulfanylpropanoate

C25H25NO4S — CID 10550862

About ethyl 3-[2-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]-1-benzofuran-5-yl]-2-methylsulfanylpropanoate

ethyl 3-[2-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]-1-benzofuran-5-yl]-2-methylsulfanylpropanoate (PubChem CID 10550862) has the molecular formula C25H25NO4S and a molecular weight of 435.55 g/mol. Its IUPAC name is ethyl 3-[2-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]-1-benzofuran-5-yl]-2-methylsulfanylpropanoate.

Molecular Properties

• Compound Name: ethyl 3-[2-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]-1-benzofuran-5-yl]-2-methylsulfanylpropanoate
• PubChem CID: 10550862
• Molecular Formula: C25H25NO4S
• Molecular Weight: 435.55 g/mol
• Exact Mass: 435.15
• IUPAC Name: ethyl 3-[2-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]-1-benzofuran-5-yl]-2-methylsulfanylpropanoate
• SMILES: CCOC(=O)C(Cc1ccc2oc(Cc3nc(-c4ccccc4)oc3C)cc2c1)SC
• InChI: InChI=1S/C25H25NO4S/c1-4-28-25(27)23(31-3)13-17-10-11-22-19(12-17)14-20(30-22)15-21-16(2)29-24(26-21)18-8-6-5-7-9-18/h5-12,14,23H,4,13,15H2,1-3H3
• InChIKey: SXCUGKZDBNLFET-UHFFFAOYSA-N
• XLogP: 5.82
• TPSA: 65.47 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	435.55
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]-1-benzofuran-5-yl]-2-methylsulfanylpropanoate?

The IUPAC name of ethyl 3-[2-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]-1-benzofuran-5-yl]-2-methylsulfanylpropanoate (CID 10550862) is ethyl 3-[2-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]-1-benzofuran-5-yl]-2-methylsulfanylpropanoate.

What is the SMILES notation for ethyl 3-[2-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]-1-benzofuran-5-yl]-2-methylsulfanylpropanoate?

The canonical SMILES for ethyl 3-[2-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]-1-benzofuran-5-yl]-2-methylsulfanylpropanoate is CCOC(=O)C(Cc1ccc2oc(Cc3nc(-c4ccccc4)oc3C)cc2c1)SC.

What is the InChIKey of ethyl 3-[2-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]-1-benzofuran-5-yl]-2-methylsulfanylpropanoate?

The InChIKey is SXCUGKZDBNLFET-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25NO4S/c1-4-28-25(27)23(31-3)13-17-10-11-22-19(12-17)14-20(30-22)15-21-16(2)29-24(26-21)18-8-6-5-7-9-18/h5-12,14,23H,4,13,15H2,1-3H3.

What are the key properties of ethyl 3-[2-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]-1-benzofuran-5-yl]-2-methylsulfanylpropanoate?

ethyl 3-[2-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]-1-benzofuran-5-yl]-2-methylsulfanylpropanoate has a molecular weight of 435.55 g/mol, XLogP of 5.82, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[2-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]-1-benzofuran-5-yl]-2-methylsulfanylpropanoate is sourced from PubChem (CID 10550862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).