1-(5,6-dimethoxy-1-benzothiophen-2-yl)ethanone

C12H12O3S — CID 23035250

IUPAC1-(5,6-dimethoxy-1-benzothiophen-2-yl)ethanone
SMILESCOc1cc2cc(C(C)=O)sc2cc1OC
InChIInChI=1S/C12H12O3S/c1-7(13)11-5-8-4-9(14-2)10(15-3)6-12(8)16-11/h4-6H,1-3H3
InChIKeyZJNGZYDPTMVIAL-UHFFFAOYSA-N
MW236.29 g/mol
LogP3.12
Rot. Bonds3

About 1-(5,6-dimethoxy-1-benzothiophen-2-yl)ethanone

1-(5,6-dimethoxy-1-benzothiophen-2-yl)ethanone (PubChem CID 23035250) has the molecular formula C12H12O3S and a molecular weight of 236.29 g/mol. Its IUPAC name is 1-(5,6-dimethoxy-1-benzothiophen-2-yl)ethanone.

Molecular Properties

Compound Name1-(5,6-dimethoxy-1-benzothiophen-2-yl)ethanone
PubChem CID23035250
Molecular FormulaC12H12O3S
Molecular Weight236.29 g/mol
Exact Mass236.05
IUPAC Name1-(5,6-dimethoxy-1-benzothiophen-2-yl)ethanone
SMILESCOc1cc2cc(C(C)=O)sc2cc1OC
InChIInChI=1S/C12H12O3S/c1-7(13)11-5-8-4-9(14-2)10(15-3)6-12(8)16-11/h4-6H,1-3H3
InChIKeyZJNGZYDPTMVIAL-UHFFFAOYSA-N
XLogP3.12
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.29
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-4-(5,6-dimethoxy-1-benzothiophen-2-yl)-2-methyl-4-oxobutanoic acid
CID 134391948
Tibenelast
CID 59913
4-(5,6-Dimethoxy-1-benzothiophen-2-yl)-4-oxobutanoic acid
CID 23035251
(6-Methoxy-2-(4-methoxyphenyl)benzo[b]thiophen-3-yl)(3,4,5-trimethoxyphenyl)methanone
CID 9804485
US10730849, Example 51
CID 134392019
cis-(1S,2R)-2-(4-fluoro-5,6-dimethoxy-1-benzothiophene-2-carbonyl)cyclopropane-1-carboxylic acid
CID 134392022
Ethyl 6-methoxybenzo[b]thiophene-2-carboxylate
CID 11831419
5-Methoxy-1-benzothiophene-2-carboxylic acid
CID 3008388
Ethyl 5,6-dimethoxy-1-benzothiophene-2-carboxylate
CID 45104330
Methyl 6-(4-methoxyphenyl)thieno[2,3-f][1,3]benzodioxole-7-carboxylate
CID 44142464
(5R)-3-(4-dibenzothiophenyl)-5-(3,4-dimethoxyphenyl)-1-cyclohex-2-enone
CID 44143772
1-Cyanomethyl-4-(5,6-dimethoxy-benzo[b]thiophene-2-carbonyl)-1-methyl-azepanium
CID 44396802

Frequently Asked Questions

What is the IUPAC name of 1-(5,6-dimethoxy-1-benzothiophen-2-yl)ethanone?
The IUPAC name of 1-(5,6-dimethoxy-1-benzothiophen-2-yl)ethanone (CID 23035250) is 1-(5,6-dimethoxy-1-benzothiophen-2-yl)ethanone.
What is the SMILES notation for 1-(5,6-dimethoxy-1-benzothiophen-2-yl)ethanone?
The canonical SMILES for 1-(5,6-dimethoxy-1-benzothiophen-2-yl)ethanone is COc1cc2cc(C(C)=O)sc2cc1OC.
What is the InChIKey of 1-(5,6-dimethoxy-1-benzothiophen-2-yl)ethanone?
The InChIKey is ZJNGZYDPTMVIAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O3S/c1-7(13)11-5-8-4-9(14-2)10(15-3)6-12(8)16-11/h4-6H,1-3H3.
What are the key properties of 1-(5,6-dimethoxy-1-benzothiophen-2-yl)ethanone?
1-(5,6-dimethoxy-1-benzothiophen-2-yl)ethanone has a molecular weight of 236.29 g/mol, XLogP of 3.12, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5,6-dimethoxy-1-benzothiophen-2-yl)ethanone is sourced from PubChem (CID 23035250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).