[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetate

C22H22N2O5S — CID 30047421

About [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetate

[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetate (PubChem CID 30047421) has the molecular formula C22H22N2O5S and a molecular weight of 426.49 g/mol. Its IUPAC name is [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetate.

Molecular Properties

• Compound Name: [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetate
• PubChem CID: 30047421
• Molecular Formula: C22H22N2O5S
• Molecular Weight: 426.49 g/mol
• Exact Mass: 426.12
• IUPAC Name: [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetate
• SMILES: CC1(C)Cc2cccc(OCC(=O)OCC(=O)Nc3ccccc3SCC#N)c2O1
• InChI: InChI=1S/C22H22N2O5S/c1-22(2)12-15-6-5-8-17(21(15)29-22)27-14-20(26)28-13-19(25)24-16-7-3-4-9-18(16)30-11-10-23/h3-9H,11-14H2,1-2H3,(H,24,25)
• InChIKey: DTGXOIMVZITKHV-UHFFFAOYSA-N
• XLogP: 3.58
• TPSA: 97.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	426.49
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetate?

The IUPAC name of [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetate (CID 30047421) is [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetate.

What is the SMILES notation for [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetate?

The canonical SMILES for [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetate is CC1(C)Cc2cccc(OCC(=O)OCC(=O)Nc3ccccc3SCC#N)c2O1.

What is the InChIKey of [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetate?

The InChIKey is DTGXOIMVZITKHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O5S/c1-22(2)12-15-6-5-8-17(21(15)29-22)27-14-20(26)28-13-19(25)24-16-7-3-4-9-18(16)30-11-10-23/h3-9H,11-14H2,1-2H3,(H,24,25).

What are the key properties of [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetate?

[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetate has a molecular weight of 426.49 g/mol, XLogP of 3.58, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetate is sourced from PubChem (CID 30047421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).