2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)acetamide

C17H25NO4S — CID 90523049

IUPAC2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)acetamide
SMILESCSCC(C)(O)CNC(=O)COc1cccc2c1OC(C)(C)C2
InChIInChI=1S/C17H25NO4S/c1-16(2)8-12-6-5-7-13(15(12)22-16)21-9-14(19)18-10-17(3,20)11-23-4/h5-7,20H,8-11H2,1-4H3,(H,18,19)
InChIKeyYNZDUVJJICFKPP-UHFFFAOYSA-N
MW339.46 g/mol
LogP2.01
Rot. Bonds7

About 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)acetamide

2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)acetamide (PubChem CID 90523049) has the molecular formula C17H25NO4S and a molecular weight of 339.46 g/mol. Its IUPAC name is 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)acetamide.

Molecular Properties

Compound Name2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)acetamide
PubChem CID90523049
Molecular FormulaC17H25NO4S
Molecular Weight339.46 g/mol
Exact Mass339.15
IUPAC Name2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)acetamide
SMILESCSCC(C)(O)CNC(=O)COc1cccc2c1OC(C)(C)C2
InChIInChI=1S/C17H25NO4S/c1-16(2)8-12-6-5-7-13(15(12)22-16)21-9-14(19)18-10-17(3,20)11-23-4/h5-7,20H,8-11H2,1-4H3,(H,18,19)
InChIKeyYNZDUVJJICFKPP-UHFFFAOYSA-N
XLogP2.01
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.46
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-2-(2-hydroxyphenoxy)acetamide
CID 103822579
2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-(3-phenylpropyl)acetamide
CID 8551560
N-[(2,6-difluorophenyl)methyl]-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetamide
CID 8551831
2-[[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]amino]ethyl-dimethylazanium
CID 7858818
4-[[[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]amino]methyl]benzoic acid
CID 45423782
2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
CID 5217542
1-tert-butyl-3-[[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]amino]thiourea
CID 4670947
2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-[(1-phenylcyclopropyl)methyl]acetamide
CID 30178068
N-[(2-chlorophenyl)methyl]-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetamide
CID 9165272
3-[[[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]amino]methyl]benzamide
CID 33093596
2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-[[2-(dimethylsulfamoyl)phenyl]methyl]acetamide
CID 29468555
N-[2-(2-chlorophenoxy)ethyl]-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetamide
CID 4918924

Frequently Asked Questions

What is the IUPAC name of 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)acetamide?
The IUPAC name of 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)acetamide (CID 90523049) is 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)acetamide.
What is the SMILES notation for 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)acetamide?
The canonical SMILES for 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)acetamide is CSCC(C)(O)CNC(=O)COc1cccc2c1OC(C)(C)C2.
What is the InChIKey of 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)acetamide?
The InChIKey is YNZDUVJJICFKPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO4S/c1-16(2)8-12-6-5-7-13(15(12)22-16)21-9-14(19)18-10-17(3,20)11-23-4/h5-7,20H,8-11H2,1-4H3,(H,18,19).
What are the key properties of 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)acetamide?
2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)acetamide has a molecular weight of 339.46 g/mol, XLogP of 2.01, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)acetamide is sourced from PubChem (CID 90523049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).