1-(5,6-dimethoxy-4-methyl-1-benzothiophen-2-yl)butan-1-one

C15H18O3S — CID 134416926

IUPAC1-(5,6-dimethoxy-4-methyl-1-benzothiophen-2-yl)butan-1-one
SMILESCCCC(=O)c1cc2c(C)c(OC)c(OC)cc2s1
InChIInChI=1S/C15H18O3S/c1-5-6-11(16)14-7-10-9(2)15(18-4)12(17-3)8-13(10)19-14/h7-8H,5-6H2,1-4H3
InChIKeyQHJABJQNVYBNEL-UHFFFAOYSA-N
MW278.37 g/mol
LogP4.21
Rot. Bonds5

About 1-(5,6-dimethoxy-4-methyl-1-benzothiophen-2-yl)butan-1-one

1-(5,6-dimethoxy-4-methyl-1-benzothiophen-2-yl)butan-1-one (PubChem CID 134416926) has the molecular formula C15H18O3S and a molecular weight of 278.37 g/mol. Its IUPAC name is 1-(5,6-dimethoxy-4-methyl-1-benzothiophen-2-yl)butan-1-one.

Molecular Properties

Compound Name1-(5,6-dimethoxy-4-methyl-1-benzothiophen-2-yl)butan-1-one
PubChem CID134416926
Molecular FormulaC15H18O3S
Molecular Weight278.37 g/mol
Exact Mass278.10
IUPAC Name1-(5,6-dimethoxy-4-methyl-1-benzothiophen-2-yl)butan-1-one
SMILESCCCC(=O)c1cc2c(C)c(OC)c(OC)cc2s1
InChIInChI=1S/C15H18O3S/c1-5-6-11(16)14-7-10-9(2)15(18-4)12(17-3)8-13(10)19-14/h7-8H,5-6H2,1-4H3
InChIKeyQHJABJQNVYBNEL-UHFFFAOYSA-N
XLogP4.21
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.37
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(5,6-dimethoxy-4-methyl-1-benzothiophen-2-yl)-4-oxobutanoic acid
CID 134416838
4-(5,6-dimethoxy-4-phosphanyl-1-benzothiophen-2-yl)-4-oxobutanoic acid
CID 134417105
1-(4-fluoro-5,6-dimethoxy-1-benzothiophen-2-yl)-3-methylbutan-1-one
CID 166928765
1-(5-bromo-6-methoxy-1-benzothiophen-2-yl)butan-1-one;ethenol
CID 142319738
4-[5-[4-[[2-(3-carboxypropanoyl)-4-fluoro-6-methoxy-1-benzothiophen-5-yl]oxy]butoxy]-4-fluoro-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid
CID 167387421
4-(4-fluoro-5-hydroxy-6-methoxy-1-benzothiophen-2-yl)-4-oxobutanoic acid
CID 168931957
4-[4-fluoro-5-[3-[[4-fluoro-6-methoxy-2-(4-oxobutanoyl)-1-benzothiophen-5-yl]oxy]propoxy]-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid
CID 139574065
[3-(4-fluoro-6-methoxy-5-propan-2-yl-1-benzothiophen-2-yl)-3-oxopropyl]phosphonic acid
CID 170614048
4-[4-fluoro-5-[3-[[4-fluoro-6-methoxy-2-(2-phosphonoacetyl)-1-benzothiophen-5-yl]oxy]propoxy]-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid
CID 170447629
1-(4-methoxy-2,3,5-trimethylphenyl)butan-1-one
CID 82053774
4-[5-[2-[[2-(3-carboxybutanoyl)-4-chloro-6-methoxy-1-benzothiophen-5-yl]oxy]ethoxy]-4-chloro-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid
CID 139532089
4-[5-[3-[[2-(cyclopropanecarbonyl)-4-fluoro-6-methoxy-1-benzothiophen-5-yl]oxy]propoxy]-4-fluoro-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid
CID 139547056

Frequently Asked Questions

What is the IUPAC name of 1-(5,6-dimethoxy-4-methyl-1-benzothiophen-2-yl)butan-1-one?
The IUPAC name of 1-(5,6-dimethoxy-4-methyl-1-benzothiophen-2-yl)butan-1-one (CID 134416926) is 1-(5,6-dimethoxy-4-methyl-1-benzothiophen-2-yl)butan-1-one.
What is the SMILES notation for 1-(5,6-dimethoxy-4-methyl-1-benzothiophen-2-yl)butan-1-one?
The canonical SMILES for 1-(5,6-dimethoxy-4-methyl-1-benzothiophen-2-yl)butan-1-one is CCCC(=O)c1cc2c(C)c(OC)c(OC)cc2s1.
What is the InChIKey of 1-(5,6-dimethoxy-4-methyl-1-benzothiophen-2-yl)butan-1-one?
The InChIKey is QHJABJQNVYBNEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O3S/c1-5-6-11(16)14-7-10-9(2)15(18-4)12(17-3)8-13(10)19-14/h7-8H,5-6H2,1-4H3.
What are the key properties of 1-(5,6-dimethoxy-4-methyl-1-benzothiophen-2-yl)butan-1-one?
1-(5,6-dimethoxy-4-methyl-1-benzothiophen-2-yl)butan-1-one has a molecular weight of 278.37 g/mol, XLogP of 4.21, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5,6-dimethoxy-4-methyl-1-benzothiophen-2-yl)butan-1-one is sourced from PubChem (CID 134416926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).