3-(2-methoxyethoxymethyl)-1-benzothiophene-2-carboxylic acid

C13H14O4S — CID 43332567

IUPAC3-(2-methoxyethoxymethyl)-1-benzothiophene-2-carboxylic acid
SMILESCOCCOCc1c(C(=O)O)sc2ccccc12
InChIInChI=1S/C13H14O4S/c1-16-6-7-17-8-10-9-4-2-3-5-11(9)18-12(10)13(14)15/h2-5H,6-8H2,1H3,(H,14,15)
InChIKeyBXOQVDFCSPGXEI-UHFFFAOYSA-N
MW266.32 g/mol
LogP2.76
Rot. Bonds6

About 3-(2-methoxyethoxymethyl)-1-benzothiophene-2-carboxylic acid

3-(2-methoxyethoxymethyl)-1-benzothiophene-2-carboxylic acid (PubChem CID 43332567) has the molecular formula C13H14O4S and a molecular weight of 266.32 g/mol. Its IUPAC name is 3-(2-methoxyethoxymethyl)-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-(2-methoxyethoxymethyl)-1-benzothiophene-2-carboxylic acid
PubChem CID43332567
Molecular FormulaC13H14O4S
Molecular Weight266.32 g/mol
Exact Mass266.06
IUPAC Name3-(2-methoxyethoxymethyl)-1-benzothiophene-2-carboxylic acid
SMILESCOCCOCc1c(C(=O)O)sc2ccccc12
InChIInChI=1S/C13H14O4S/c1-16-6-7-17-8-10-9-4-2-3-5-11(9)18-12(10)13(14)15/h2-5H,6-8H2,1H3,(H,14,15)
InChIKeyBXOQVDFCSPGXEI-UHFFFAOYSA-N
XLogP2.76
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.32
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(heptoxymethyl)-1-benzothiophene-2-carboxylic acid
CID 43332572
3-(phenylmethoxymethyl)-1-benzothiophene-2-carboxylic acid
CID 43155275
3-(3-methoxypropylsulfinylmethyl)-1-benzothiophene-2-carboxylic acid
CID 63858102
3-(1,1,1-trifluoropropan-2-yloxymethyl)-1-benzothiophene-2-carboxylic acid
CID 66277564
3-(3-oxobutyl)-1-benzothiophene-2-carboxylic acid
CID 82364901
3-(2-methoxyethoxymethyl)-1-benzofuran-2-carboxylic acid
CID 43120658
3-(oxetan-3-yloxymethyl)-1-benzothiophene-2-carboxylic acid
CID 102605350
3-pentyl-1-benzothiophene-2-carboxylic acid
CID 82364876
1-methoxy-2-(2-methoxyethoxy)ethane;thioxanthen-9-one
CID 165009765
N-[[3-(2-methoxyethoxymethyl)-1-benzothiophen-2-yl]methyl]propan-2-amine
CID 62456910
3-prop-2-enyl-1-benzothiophene-2-carboxylic acid
CID 82364874
3-[[(2-hydroxy-2-methylpropyl)amino]methyl]-1-benzothiophene-2-carboxylic acid
CID 103253145

Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxyethoxymethyl)-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 3-(2-methoxyethoxymethyl)-1-benzothiophene-2-carboxylic acid (CID 43332567) is 3-(2-methoxyethoxymethyl)-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 3-(2-methoxyethoxymethyl)-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 3-(2-methoxyethoxymethyl)-1-benzothiophene-2-carboxylic acid is COCCOCc1c(C(=O)O)sc2ccccc12.
What is the InChIKey of 3-(2-methoxyethoxymethyl)-1-benzothiophene-2-carboxylic acid?
The InChIKey is BXOQVDFCSPGXEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O4S/c1-16-6-7-17-8-10-9-4-2-3-5-11(9)18-12(10)13(14)15/h2-5H,6-8H2,1H3,(H,14,15).
What are the key properties of 3-(2-methoxyethoxymethyl)-1-benzothiophene-2-carboxylic acid?
3-(2-methoxyethoxymethyl)-1-benzothiophene-2-carboxylic acid has a molecular weight of 266.32 g/mol, XLogP of 2.76, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxyethoxymethyl)-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 43332567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).