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

C18H23NO3S — CID 135278906

IUPAC2-methyl-1-[6-[3-(1-sulfanylethylamino)cyclobutyl]oxy-1-benzofuran-2-yl]propan-1-one
SMILESCC(S)NC1CC(Oc2ccc3cc(C(=O)C(C)C)oc3c2)C1
InChIInChI=1S/C18H23NO3S/c1-10(2)18(20)17-6-12-4-5-14(9-16(12)22-17)21-15-7-13(8-15)19-11(3)23/h4-6,9-11,13,15,19,23H,7-8H2,1-3H3
InChIKeyCJKGFNUUVCAITJ-UHFFFAOYSA-N
MW333.45 g/mol
LogP4.05
Rot. Bonds6

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

2-methyl-1-[6-[3-(1-sulfanylethylamino)cyclobutyl]oxy-1-benzofuran-2-yl]propan-1-one (PubChem CID 135278906) has the molecular formula C18H23NO3S and a molecular weight of 333.45 g/mol. Its IUPAC name is 2-methyl-1-[6-[3-(1-sulfanylethylamino)cyclobutyl]oxy-1-benzofuran-2-yl]propan-1-one.

Molecular Properties

Compound Name2-methyl-1-[6-[3-(1-sulfanylethylamino)cyclobutyl]oxy-1-benzofuran-2-yl]propan-1-one
PubChem CID135278906
Molecular FormulaC18H23NO3S
Molecular Weight333.45 g/mol
Exact Mass333.14
IUPAC Name2-methyl-1-[6-[3-(1-sulfanylethylamino)cyclobutyl]oxy-1-benzofuran-2-yl]propan-1-one
SMILESCC(S)NC1CC(Oc2ccc3cc(C(=O)C(C)C)oc3c2)C1
InChIInChI=1S/C18H23NO3S/c1-10(2)18(20)17-6-12-4-5-14(9-16(12)22-17)21-15-7-13(8-15)19-11(3)23/h4-6,9-11,13,15,19,23H,7-8H2,1-3H3
InChIKeyCJKGFNUUVCAITJ-UHFFFAOYSA-N
XLogP4.05
TPSA51.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.45
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-methyl-1-[6-[3-(methylsulfanylamino)cyclobutyl]oxy-1-benzofuran-2-yl]propan-1-one
CID 126672009
1-[6-[3-(methylsulfanylamino)cyclobutyl]oxy-1-benzofuran-2-yl]ethanone
CID 146521573
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
1-[3-fluoro-5-[3-(1-sulfanylethylamino)cyclobutyl]oxyphenyl]-4-methylpentan-3-one
CID 135216912
[(1S,2S)-2-acetyloxy-4-(2-oxochromen-7-yl)oxycyclopentyl] acetate
CID 59106375
CID 171632715
CID 171632715
[6-(1-cyclobutylpiperidin-4-yl)oxy-1-benzofuran-2-yl]-(4,4-difluoropiperidin-1-yl)methanone
CID 68795223
N-[(2S)-2-[[2-(2-methylpropanoyl)-1-benzofuran-5-yl]oxy]propyl]methanesulfinothioamide
CID 146520382
1-[[6-[3-(1-sulfanylethylamino)cyclobutyl]oxy-3-pyridinyl]oxy]butan-2-one
CID 155321947

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[6-[3-(1-sulfanylethylamino)cyclobutyl]oxy-1-benzofuran-2-yl]propan-1-one?
The IUPAC name of 2-methyl-1-[6-[3-(1-sulfanylethylamino)cyclobutyl]oxy-1-benzofuran-2-yl]propan-1-one (CID 135278906) is 2-methyl-1-[6-[3-(1-sulfanylethylamino)cyclobutyl]oxy-1-benzofuran-2-yl]propan-1-one.
What is the SMILES notation for 2-methyl-1-[6-[3-(1-sulfanylethylamino)cyclobutyl]oxy-1-benzofuran-2-yl]propan-1-one?
The canonical SMILES for 2-methyl-1-[6-[3-(1-sulfanylethylamino)cyclobutyl]oxy-1-benzofuran-2-yl]propan-1-one is CC(S)NC1CC(Oc2ccc3cc(C(=O)C(C)C)oc3c2)C1.
What is the InChIKey of 2-methyl-1-[6-[3-(1-sulfanylethylamino)cyclobutyl]oxy-1-benzofuran-2-yl]propan-1-one?
The InChIKey is CJKGFNUUVCAITJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO3S/c1-10(2)18(20)17-6-12-4-5-14(9-16(12)22-17)21-15-7-13(8-15)19-11(3)23/h4-6,9-11,13,15,19,23H,7-8H2,1-3H3.
What are the key properties of 2-methyl-1-[6-[3-(1-sulfanylethylamino)cyclobutyl]oxy-1-benzofuran-2-yl]propan-1-one?
2-methyl-1-[6-[3-(1-sulfanylethylamino)cyclobutyl]oxy-1-benzofuran-2-yl]propan-1-one has a molecular weight of 333.45 g/mol, XLogP of 4.05, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[6-[3-(1-sulfanylethylamino)cyclobutyl]oxy-1-benzofuran-2-yl]propan-1-one is sourced from PubChem (CID 135278906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).