3-(oxetan-3-yloxymethyl)-1-benzothiophene-2-carboxylic acid

C13H12O4S — CID 102605350

IUPAC3-(oxetan-3-yloxymethyl)-1-benzothiophene-2-carboxylic acid
SMILESO=C(O)c1sc2ccccc2c1COC1COC1
InChIInChI=1S/C13H12O4S/c14-13(15)12-10(7-17-8-5-16-6-8)9-3-1-2-4-11(9)18-12/h1-4,8H,5-7H2,(H,14,15)
InChIKeyMSIGDRROYHNCLX-UHFFFAOYSA-N
MW264.30 g/mol
LogP2.51
Rot. Bonds4

About 3-(oxetan-3-yloxymethyl)-1-benzothiophene-2-carboxylic acid

3-(oxetan-3-yloxymethyl)-1-benzothiophene-2-carboxylic acid (PubChem CID 102605350) has the molecular formula C13H12O4S and a molecular weight of 264.30 g/mol. Its IUPAC name is 3-(oxetan-3-yloxymethyl)-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-(oxetan-3-yloxymethyl)-1-benzothiophene-2-carboxylic acid
PubChem CID102605350
Molecular FormulaC13H12O4S
Molecular Weight264.30 g/mol
Exact Mass264.05
IUPAC Name3-(oxetan-3-yloxymethyl)-1-benzothiophene-2-carboxylic acid
SMILESO=C(O)c1sc2ccccc2c1COC1COC1
InChIInChI=1S/C13H12O4S/c14-13(15)12-10(7-17-8-5-16-6-8)9-3-1-2-4-11(9)18-12/h1-4,8H,5-7H2,(H,14,15)
InChIKeyMSIGDRROYHNCLX-UHFFFAOYSA-N
XLogP2.51
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.30
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(phenylmethoxymethyl)-1-benzothiophene-2-carboxylic acid
CID 43155275
3-(2-methoxyethoxymethyl)-1-benzothiophene-2-carboxylic acid
CID 43332567
3-(heptoxymethyl)-1-benzothiophene-2-carboxylic acid
CID 43332572
2-methyl-N-[[3-(oxetan-3-yloxymethyl)-1-benzothiophen-2-yl]methyl]propan-2-amine
CID 102608206
3-(oxan-4-ylsulfanylmethyl)-1-benzothiophene-2-carboxylic acid
CID 62996399
3-[(3-methylmorpholin-4-yl)methyl]-1-benzothiophene-2-carboxylic acid
CID 43542327
3-(2-morpholin-4-ylethyl)-1-benzothiophene-2-carboxylic acid
CID 82364898
3-[(4-methoxypiperidin-1-yl)methyl]-1-benzothiophene-2-carboxylic acid
CID 43373071
3-pentyl-1-benzothiophene-2-carboxylic acid
CID 82364876
3-(1,1,1-trifluoropropan-2-yloxymethyl)-1-benzothiophene-2-carboxylic acid
CID 66277564
3-prop-2-enyl-1-benzothiophene-2-carboxylic acid
CID 82364874
3-[[cyclopropyl(cyclopropylmethyl)amino]methyl]-1-benzothiophene-2-carboxylic acid
CID 64520978

Frequently Asked Questions

What is the IUPAC name of 3-(oxetan-3-yloxymethyl)-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 3-(oxetan-3-yloxymethyl)-1-benzothiophene-2-carboxylic acid (CID 102605350) is 3-(oxetan-3-yloxymethyl)-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 3-(oxetan-3-yloxymethyl)-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 3-(oxetan-3-yloxymethyl)-1-benzothiophene-2-carboxylic acid is O=C(O)c1sc2ccccc2c1COC1COC1.
What is the InChIKey of 3-(oxetan-3-yloxymethyl)-1-benzothiophene-2-carboxylic acid?
The InChIKey is MSIGDRROYHNCLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O4S/c14-13(15)12-10(7-17-8-5-16-6-8)9-3-1-2-4-11(9)18-12/h1-4,8H,5-7H2,(H,14,15).
What are the key properties of 3-(oxetan-3-yloxymethyl)-1-benzothiophene-2-carboxylic acid?
3-(oxetan-3-yloxymethyl)-1-benzothiophene-2-carboxylic acid has a molecular weight of 264.30 g/mol, XLogP of 2.51, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(oxetan-3-yloxymethyl)-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 102605350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).