2-methyl-1-[6-[3-(methylsulfanylamino)cyclobutyl]oxy-1-benzofuran-2-yl]propan-1-one

C17H21NO3S — CID 126672009

IUPAC2-methyl-1-[6-[3-(methylsulfanylamino)cyclobutyl]oxy-1-benzofuran-2-yl]propan-1-one
SMILESCSNC1CC(Oc2ccc3cc(C(=O)C(C)C)oc3c2)C1
InChIInChI=1S/C17H21NO3S/c1-10(2)17(19)16-6-11-4-5-13(9-15(11)21-16)20-14-7-12(8-14)18-22-3/h4-6,9-10,12,14,18H,7-8H2,1-3H3
InChIKeyYXGQHSOYJPLKFD-UHFFFAOYSA-N
MW319.43 g/mol
LogP4.05
Rot. Bonds6

About 2-methyl-1-[6-[3-(methylsulfanylamino)cyclobutyl]oxy-1-benzofuran-2-yl]propan-1-one

2-methyl-1-[6-[3-(methylsulfanylamino)cyclobutyl]oxy-1-benzofuran-2-yl]propan-1-one (PubChem CID 126672009) has the molecular formula C17H21NO3S and a molecular weight of 319.43 g/mol. Its IUPAC name is 2-methyl-1-[6-[3-(methylsulfanylamino)cyclobutyl]oxy-1-benzofuran-2-yl]propan-1-one.

Molecular Properties

Compound Name2-methyl-1-[6-[3-(methylsulfanylamino)cyclobutyl]oxy-1-benzofuran-2-yl]propan-1-one
PubChem CID126672009
Molecular FormulaC17H21NO3S
Molecular Weight319.43 g/mol
Exact Mass319.12
IUPAC Name2-methyl-1-[6-[3-(methylsulfanylamino)cyclobutyl]oxy-1-benzofuran-2-yl]propan-1-one
SMILESCSNC1CC(Oc2ccc3cc(C(=O)C(C)C)oc3c2)C1
InChIInChI=1S/C17H21NO3S/c1-10(2)17(19)16-6-11-4-5-13(9-15(11)21-16)20-14-7-12(8-14)18-22-3/h4-6,9-10,12,14,18H,7-8H2,1-3H3
InChIKeyYXGQHSOYJPLKFD-UHFFFAOYSA-N
XLogP4.05
TPSA51.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[6-[3-(methylsulfanylamino)cyclobutyl]oxy-1-benzofuran-2-yl]ethanone
CID 146521573
2-methyl-1-[6-[3-(1-sulfanylethylamino)cyclobutyl]oxy-1-benzofuran-2-yl]propan-1-one
CID 135278906
2-methyl-5-[[3-[[2-(2-methylpropanoyl)-1-benzofuran-5-yl]oxy]cyclobutyl]amino]-1-[5-[(2R)-1-(methylsulfanylamino)propan-2-yl]oxy-1-benzofuran-2-yl]hexan-1-one
CID 135174657
2-methyl-1-[6-[(2R)-1-(propan-2-ylamino)propan-2-yl]oxy-1-benzofuran-2-yl]propan-1-one
CID 126654823
2-methyl-1-(6-methyl-1-benzofuran-2-yl)propan-1-one
CID 165451445
2-methyl-1-[5-[3-(sulfanylamino)propoxy]-1-benzofuran-2-yl]propan-1-one
CID 167256709
[(1S,2S)-2-acetyloxy-4-(2-oxochromen-7-yl)oxycyclopentyl] acetate
CID 59106375
N-[(2S)-2-[[2-(2-methylpropanoyl)-1-benzofuran-5-yl]oxy]propyl]methanesulfinothioamide
CID 146520382
7-(8-azabicyclo[3.2.1]octan-3-yloxy)-3-ethylchromen-2-one;hydrochloride
CID 56596869
7-(8-azabicyclo[3.2.1]octan-3-yloxy)-3-methylchromen-2-one
CID 75274769
[6-(1-cyclobutylpiperidin-4-yl)oxy-1-benzofuran-2-yl]-(4,4-difluoropiperidin-1-yl)methanone
CID 68795223
CID 171632715
CID 171632715

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[6-[3-(methylsulfanylamino)cyclobutyl]oxy-1-benzofuran-2-yl]propan-1-one?
The IUPAC name of 2-methyl-1-[6-[3-(methylsulfanylamino)cyclobutyl]oxy-1-benzofuran-2-yl]propan-1-one (CID 126672009) is 2-methyl-1-[6-[3-(methylsulfanylamino)cyclobutyl]oxy-1-benzofuran-2-yl]propan-1-one.
What is the SMILES notation for 2-methyl-1-[6-[3-(methylsulfanylamino)cyclobutyl]oxy-1-benzofuran-2-yl]propan-1-one?
The canonical SMILES for 2-methyl-1-[6-[3-(methylsulfanylamino)cyclobutyl]oxy-1-benzofuran-2-yl]propan-1-one is CSNC1CC(Oc2ccc3cc(C(=O)C(C)C)oc3c2)C1.
What is the InChIKey of 2-methyl-1-[6-[3-(methylsulfanylamino)cyclobutyl]oxy-1-benzofuran-2-yl]propan-1-one?
The InChIKey is YXGQHSOYJPLKFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO3S/c1-10(2)17(19)16-6-11-4-5-13(9-15(11)21-16)20-14-7-12(8-14)18-22-3/h4-6,9-10,12,14,18H,7-8H2,1-3H3.
What are the key properties of 2-methyl-1-[6-[3-(methylsulfanylamino)cyclobutyl]oxy-1-benzofuran-2-yl]propan-1-one?
2-methyl-1-[6-[3-(methylsulfanylamino)cyclobutyl]oxy-1-benzofuran-2-yl]propan-1-one has a molecular weight of 319.43 g/mol, XLogP of 4.05, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[6-[3-(methylsulfanylamino)cyclobutyl]oxy-1-benzofuran-2-yl]propan-1-one is sourced from PubChem (CID 126672009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).