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

C17H14O3S — CID 43155275

IUPAC3-(phenylmethoxymethyl)-1-benzothiophene-2-carboxylic acid
SMILESO=C(O)c1sc2ccccc2c1COCc1ccccc1
InChIInChI=1S/C17H14O3S/c18-17(19)16-14(13-8-4-5-9-15(13)21-16)11-20-10-12-6-2-1-3-7-12/h1-9H,10-11H2,(H,18,19)
InChIKeyVFTPXBAPSQEQGJ-UHFFFAOYSA-N
MW298.36 g/mol
LogP4.32
Rot. Bonds5

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

3-(phenylmethoxymethyl)-1-benzothiophene-2-carboxylic acid (PubChem CID 43155275) has the molecular formula C17H14O3S and a molecular weight of 298.36 g/mol. Its IUPAC name is 3-(phenylmethoxymethyl)-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-(phenylmethoxymethyl)-1-benzothiophene-2-carboxylic acid
PubChem CID43155275
Molecular FormulaC17H14O3S
Molecular Weight298.36 g/mol
Exact Mass298.07
IUPAC Name3-(phenylmethoxymethyl)-1-benzothiophene-2-carboxylic acid
SMILESO=C(O)c1sc2ccccc2c1COCc1ccccc1
InChIInChI=1S/C17H14O3S/c18-17(19)16-14(13-8-4-5-9-15(13)21-16)11-20-10-12-6-2-1-3-7-12/h1-9H,10-11H2,(H,18,19)
InChIKeyVFTPXBAPSQEQGJ-UHFFFAOYSA-N
XLogP4.32
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2-methoxyethoxymethyl)-1-benzothiophene-2-carboxylic acid
CID 43332567
3-(heptoxymethyl)-1-benzothiophene-2-carboxylic acid
CID 43332572
3-(oxetan-3-yloxymethyl)-1-benzothiophene-2-carboxylic acid
CID 102605350
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-pentyl-1-benzothiophene-2-carboxylic acid
CID 82364876
3-[[(2-hydroxy-2-methylpropyl)amino]methyl]-1-benzothiophene-2-carboxylic acid
CID 103253145
3-(2-oxo-2-pyrrolidin-1-ylethyl)-1-benzothiophene-2-carboxylic acid
CID 82364863
3-[[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]methyl]-1-benzothiophene-2-carboxylic acid
CID 107853921
3-(propan-2-ylsulfinylmethyl)-1-benzothiophene-2-carboxylic acid
CID 61303976
3-[[2-(2-amino-2-oxoethoxy)ethylamino]methyl]-1-benzothiophene-2-carboxylic acid
CID 106238437
3-[(3-hydroxypropylamino)methyl]-1-benzothiophene-2-carboxylic acid
CID 103238205

Frequently Asked Questions

What is the IUPAC name of 3-(phenylmethoxymethyl)-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 3-(phenylmethoxymethyl)-1-benzothiophene-2-carboxylic acid (CID 43155275) is 3-(phenylmethoxymethyl)-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 3-(phenylmethoxymethyl)-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 3-(phenylmethoxymethyl)-1-benzothiophene-2-carboxylic acid is O=C(O)c1sc2ccccc2c1COCc1ccccc1.
What is the InChIKey of 3-(phenylmethoxymethyl)-1-benzothiophene-2-carboxylic acid?
The InChIKey is VFTPXBAPSQEQGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14O3S/c18-17(19)16-14(13-8-4-5-9-15(13)21-16)11-20-10-12-6-2-1-3-7-12/h1-9H,10-11H2,(H,18,19).
What are the key properties of 3-(phenylmethoxymethyl)-1-benzothiophene-2-carboxylic acid?
3-(phenylmethoxymethyl)-1-benzothiophene-2-carboxylic acid has a molecular weight of 298.36 g/mol, XLogP of 4.32, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(phenylmethoxymethyl)-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 43155275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).