3-(phenoxymethyl)-1-benzothiophene-6-carboxylic acid

C16H12O3S — CID 117178205

IUPAC3-(phenoxymethyl)-1-benzothiophene-6-carboxylic acid
SMILESO=C(O)c1ccc2c(COc3ccccc3)csc2c1
InChIInChI=1S/C16H12O3S/c17-16(18)11-6-7-14-12(10-20-15(14)8-11)9-19-13-4-2-1-3-5-13/h1-8,10H,9H2,(H,17,18)
InChIKeyMTFHKWNUJUTXAU-UHFFFAOYSA-N
MW284.34 g/mol
LogP4.18
Rot. Bonds4

About 3-(phenoxymethyl)-1-benzothiophene-6-carboxylic acid

3-(phenoxymethyl)-1-benzothiophene-6-carboxylic acid (PubChem CID 117178205) has the molecular formula C16H12O3S and a molecular weight of 284.34 g/mol. Its IUPAC name is 3-(phenoxymethyl)-1-benzothiophene-6-carboxylic acid.

Molecular Properties

Compound Name3-(phenoxymethyl)-1-benzothiophene-6-carboxylic acid
PubChem CID117178205
Molecular FormulaC16H12O3S
Molecular Weight284.34 g/mol
Exact Mass284.05
IUPAC Name3-(phenoxymethyl)-1-benzothiophene-6-carboxylic acid
SMILESO=C(O)c1ccc2c(COc3ccccc3)csc2c1
InChIInChI=1S/C16H12O3S/c17-16(18)11-6-7-14-12(10-20-15(14)8-11)9-19-13-4-2-1-3-5-13/h1-8,10H,9H2,(H,17,18)
InChIKeyMTFHKWNUJUTXAU-UHFFFAOYSA-N
XLogP4.18
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.34
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(phenoxymethyl)-1-benzothiophene-6-carboxylic acid?
The IUPAC name of 3-(phenoxymethyl)-1-benzothiophene-6-carboxylic acid (CID 117178205) is 3-(phenoxymethyl)-1-benzothiophene-6-carboxylic acid.
What is the SMILES notation for 3-(phenoxymethyl)-1-benzothiophene-6-carboxylic acid?
The canonical SMILES for 3-(phenoxymethyl)-1-benzothiophene-6-carboxylic acid is O=C(O)c1ccc2c(COc3ccccc3)csc2c1.
What is the InChIKey of 3-(phenoxymethyl)-1-benzothiophene-6-carboxylic acid?
The InChIKey is MTFHKWNUJUTXAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12O3S/c17-16(18)11-6-7-14-12(10-20-15(14)8-11)9-19-13-4-2-1-3-5-13/h1-8,10H,9H2,(H,17,18).
What are the key properties of 3-(phenoxymethyl)-1-benzothiophene-6-carboxylic acid?
3-(phenoxymethyl)-1-benzothiophene-6-carboxylic acid has a molecular weight of 284.34 g/mol, XLogP of 4.18, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(phenoxymethyl)-1-benzothiophene-6-carboxylic acid is sourced from PubChem (CID 117178205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).