2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-1-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)ethanone

C17H21NO5S — CID 122273090

IUPAC2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-1-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)ethanone
SMILESCC1(C)Cc2cccc(OCC(=O)N3CC4CC3CS4(=O)=O)c2O1
InChIInChI=1S/C17H21NO5S/c1-17(2)7-11-4-3-5-14(16(11)23-17)22-9-15(19)18-8-13-6-12(18)10-24(13,20)21/h3-5,12-13H,6-10H2,1-2H3
InChIKeyJLENNZGZVUUXMK-UHFFFAOYSA-N
MW351.42 g/mol
LogP1.18
Rot. Bonds3

About 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-1-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)ethanone

2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-1-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)ethanone (PubChem CID 122273090) has the molecular formula C17H21NO5S and a molecular weight of 351.42 g/mol. Its IUPAC name is 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-1-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)ethanone.

Molecular Properties

Compound Name2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-1-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)ethanone
PubChem CID122273090
Molecular FormulaC17H21NO5S
Molecular Weight351.42 g/mol
Exact Mass351.11
IUPAC Name2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-1-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)ethanone
SMILESCC1(C)Cc2cccc(OCC(=O)N3CC4CC3CS4(=O)=O)c2O1
InChIInChI=1S/C17H21NO5S/c1-17(2)7-11-4-3-5-14(16(11)23-17)22-9-15(19)18-8-13-6-12(18)10-24(13,20)21/h3-5,12-13H,6-10H2,1-2H3
InChIKeyJLENNZGZVUUXMK-UHFFFAOYSA-N
XLogP1.18
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.42
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-1-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)ethanone with MolForge

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Related Compounds

2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-1-[(2R)-2-methylpiperidin-1-yl]ethanone
CID 8551121
2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]ethanone
CID 8551244
2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-1-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone
CID 2446803
1-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]-6-methylpiperidine-3-carboxylic acid
CID 122113051
(3S)-1-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]piperidine-3-carboxylic acid
CID 119174278
2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-1-[4-(triazol-2-yl)piperidin-1-yl]ethanone
CID 121164847
2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone
CID 69297087
2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N,N-di(propan-2-yl)acetamide
CID 8551057
1-[2-[4-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]piperazin-1-yl]-2-oxoethyl]pyrrolidine-2,5-dione
CID 55833891
methyl 1-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]-4-(2-fluorophenoxy)pyrrolidine-2-carboxylate
CID 90620140
2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-1-[3-(piperidin-1-ylmethyl)-1,4-thiazepan-4-yl]ethanone
CID 90568702
2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-1-(3-pyridin-2-yloxyazetidin-1-yl)ethanone
CID 122247016

Frequently Asked Questions

What is the IUPAC name of 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-1-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)ethanone?
The IUPAC name of 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-1-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)ethanone (CID 122273090) is 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-1-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)ethanone.
What is the SMILES notation for 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-1-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)ethanone?
The canonical SMILES for 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-1-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)ethanone is CC1(C)Cc2cccc(OCC(=O)N3CC4CC3CS4(=O)=O)c2O1.
What is the InChIKey of 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-1-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)ethanone?
The InChIKey is JLENNZGZVUUXMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO5S/c1-17(2)7-11-4-3-5-14(16(11)23-17)22-9-15(19)18-8-13-6-12(18)10-24(13,20)21/h3-5,12-13H,6-10H2,1-2H3.
What are the key properties of 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-1-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)ethanone?
2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-1-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)ethanone has a molecular weight of 351.42 g/mol, XLogP of 1.18, 3 rotatable bonds, 0 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]-1-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)ethanone is sourced from PubChem (CID 122273090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).