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

C11H8O5S — CID 14952686

IUPAC3-(carboxymethoxy)-1-benzothiophene-2-carboxylic acid
SMILESO=C(O)COc1c(C(=O)O)sc2ccccc12
InChIInChI=1S/C11H8O5S/c12-8(13)5-16-9-6-3-1-2-4-7(6)17-10(9)11(14)15/h1-4H,5H2,(H,12,13)(H,14,15)
InChIKeyYNPJRPFSGKSWLV-UHFFFAOYSA-N
MW252.25 g/mol
LogP2.06
Rot. Bonds4

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

3-(carboxymethoxy)-1-benzothiophene-2-carboxylic acid (PubChem CID 14952686) has the molecular formula C11H8O5S and a molecular weight of 252.25 g/mol. Its IUPAC name is 3-(carboxymethoxy)-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-(carboxymethoxy)-1-benzothiophene-2-carboxylic acid
PubChem CID14952686
Molecular FormulaC11H8O5S
Molecular Weight252.25 g/mol
Exact Mass252.01
IUPAC Name3-(carboxymethoxy)-1-benzothiophene-2-carboxylic acid
SMILESO=C(O)COc1c(C(=O)O)sc2ccccc12
InChIInChI=1S/C11H8O5S/c12-8(13)5-16-9-6-3-1-2-4-7(6)17-10(9)11(14)15/h1-4H,5H2,(H,12,13)(H,14,15)
InChIKeyYNPJRPFSGKSWLV-UHFFFAOYSA-N
XLogP2.06
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.25
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-Bromo-3-(carboxymethoxy)-5-(4-hydroxyphenyl)thiophene-2-carboxylic acid
CID 9547958
4-Bromo-3-(carboxymethoxy)-5-phenylthiophene-2-carboxylic acid
CID 9547959
4-Bromo-3-(carboxymethoxy)-5-(3-hydroxyphenyl)thiophene-2-carboxylic acid
CID 17758917
Methyl 3-hydroxybenzo[b]thiophene-3-carboxylate
CID 83165
Benzo[b]thieno[2,3-d]thiophene-2-carboxylic acid, 3-(carboxymethoxy)-
CID 11702273
4-Bromo-3-(carboxymethoxy)-5-(thiophen-3-yl)thiophene-2-carboxylic acid
CID 23646662
4-Bromo-3-(carboxymethoxy)-5-(4-methoxyphenyl)thiophene-2-carboxylic acid
CID 23646666
3-[Carboxy(fluoro)methoxy]-6-chloro-1-benzothiophene-2-carboxylic acid
CID 23646651
3-(Carboxymethoxy)-4-phenylthiophene-2-carboxylic acid
CID 23646661
5-(Carboxymethoxy)-10-chloro-3,7-dithiatricyclo[6.4.0.0^{2,6}]dodeca-1(8),2(6),4,9,11-pentaene-4-carboxylic acid
CID 11580954
Ethyl 3-((2-methoxybenzoyl)oxy)benzo[b]thiophene-2-carboxylate
CID 1287210
4-Bromo-3-carboxymethoxy-5-(3-methoxyphenyl)thiophene-2-carboxylic acid
CID 17759666

Frequently Asked Questions

What is the IUPAC name of 3-(carboxymethoxy)-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 3-(carboxymethoxy)-1-benzothiophene-2-carboxylic acid (CID 14952686) is 3-(carboxymethoxy)-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 3-(carboxymethoxy)-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 3-(carboxymethoxy)-1-benzothiophene-2-carboxylic acid is O=C(O)COc1c(C(=O)O)sc2ccccc12.
What is the InChIKey of 3-(carboxymethoxy)-1-benzothiophene-2-carboxylic acid?
The InChIKey is YNPJRPFSGKSWLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8O5S/c12-8(13)5-16-9-6-3-1-2-4-7(6)17-10(9)11(14)15/h1-4H,5H2,(H,12,13)(H,14,15).
What are the key properties of 3-(carboxymethoxy)-1-benzothiophene-2-carboxylic acid?
3-(carboxymethoxy)-1-benzothiophene-2-carboxylic acid has a molecular weight of 252.25 g/mol, XLogP of 2.06, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(carboxymethoxy)-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 14952686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).