3-(carboxymethoxy)-6-chloro-1-benzothiophene-2-carboxylic acid

C11H7ClO5S — CID 23646649

IUPAC3-(carboxymethoxy)-6-chloro-1-benzothiophene-2-carboxylic acid
SMILESO=C(O)COc1c(C(=O)O)sc2cc(Cl)ccc12
InChIInChI=1S/C11H7ClO5S/c12-5-1-2-6-7(3-5)18-10(11(15)16)9(6)17-4-8(13)14/h1-3H,4H2,(H,13,14)(H,15,16)
InChIKeyINKIQAQGXRVRHX-UHFFFAOYSA-N
MW286.69 g/mol
LogP2.72
Rot. Bonds4

About 3-(carboxymethoxy)-6-chloro-1-benzothiophene-2-carboxylic acid

3-(carboxymethoxy)-6-chloro-1-benzothiophene-2-carboxylic acid (PubChem CID 23646649) has the molecular formula C11H7ClO5S and a molecular weight of 286.69 g/mol. Its IUPAC name is 3-(carboxymethoxy)-6-chloro-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-(carboxymethoxy)-6-chloro-1-benzothiophene-2-carboxylic acid
PubChem CID23646649
Molecular FormulaC11H7ClO5S
Molecular Weight286.69 g/mol
Exact Mass285.97
IUPAC Name3-(carboxymethoxy)-6-chloro-1-benzothiophene-2-carboxylic acid
SMILESO=C(O)COc1c(C(=O)O)sc2cc(Cl)ccc12
InChIInChI=1S/C11H7ClO5S/c12-5-1-2-6-7(3-5)18-10(11(15)16)9(6)17-4-8(13)14/h1-3H,4H2,(H,13,14)(H,15,16)
InChIKeyINKIQAQGXRVRHX-UHFFFAOYSA-N
XLogP2.72
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.69
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(carboxymethoxy)-6-chloro-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 3-(carboxymethoxy)-6-chloro-1-benzothiophene-2-carboxylic acid (CID 23646649) is 3-(carboxymethoxy)-6-chloro-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 3-(carboxymethoxy)-6-chloro-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 3-(carboxymethoxy)-6-chloro-1-benzothiophene-2-carboxylic acid is O=C(O)COc1c(C(=O)O)sc2cc(Cl)ccc12.
What is the InChIKey of 3-(carboxymethoxy)-6-chloro-1-benzothiophene-2-carboxylic acid?
The InChIKey is INKIQAQGXRVRHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7ClO5S/c12-5-1-2-6-7(3-5)18-10(11(15)16)9(6)17-4-8(13)14/h1-3H,4H2,(H,13,14)(H,15,16).
What are the key properties of 3-(carboxymethoxy)-6-chloro-1-benzothiophene-2-carboxylic acid?
3-(carboxymethoxy)-6-chloro-1-benzothiophene-2-carboxylic acid has a molecular weight of 286.69 g/mol, XLogP of 2.72, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(carboxymethoxy)-6-chloro-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 23646649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).