3-(carboxymethoxy)-6-(4-hydroxyphenyl)-1-benzothiophene-2-carboxylic acid

C17H12O6S — CID 23646654

IUPAC3-(carboxymethoxy)-6-(4-hydroxyphenyl)-1-benzothiophene-2-carboxylic acid
SMILESO=C(O)COc1c(C(=O)O)sc2cc(-c3ccc(O)cc3)ccc12
InChIInChI=1S/C17H12O6S/c18-11-4-1-9(2-5-11)10-3-6-12-13(7-10)24-16(17(21)22)15(12)23-8-14(19)20/h1-7,18H,8H2,(H,19,20)(H,21,22)
InChIKeyLYDKRPVKILVEIA-UHFFFAOYSA-N
MW344.34 g/mol
LogP3.44
Rot. Bonds5

About 3-(carboxymethoxy)-6-(4-hydroxyphenyl)-1-benzothiophene-2-carboxylic acid

3-(carboxymethoxy)-6-(4-hydroxyphenyl)-1-benzothiophene-2-carboxylic acid (PubChem CID 23646654) has the molecular formula C17H12O6S and a molecular weight of 344.34 g/mol. Its IUPAC name is 3-(carboxymethoxy)-6-(4-hydroxyphenyl)-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-(carboxymethoxy)-6-(4-hydroxyphenyl)-1-benzothiophene-2-carboxylic acid
PubChem CID23646654
Molecular FormulaC17H12O6S
Molecular Weight344.34 g/mol
Exact Mass344.04
IUPAC Name3-(carboxymethoxy)-6-(4-hydroxyphenyl)-1-benzothiophene-2-carboxylic acid
SMILESO=C(O)COc1c(C(=O)O)sc2cc(-c3ccc(O)cc3)ccc12
InChIInChI=1S/C17H12O6S/c18-11-4-1-9(2-5-11)10-3-6-12-13(7-10)24-16(17(21)22)15(12)23-8-14(19)20/h1-7,18H,8H2,(H,19,20)(H,21,22)
InChIKeyLYDKRPVKILVEIA-UHFFFAOYSA-N
XLogP3.44
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.34
LogP ≤ 53.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(carboxymethoxy)-6-(4-hydroxyphenyl)-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 3-(carboxymethoxy)-6-(4-hydroxyphenyl)-1-benzothiophene-2-carboxylic acid (CID 23646654) is 3-(carboxymethoxy)-6-(4-hydroxyphenyl)-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 3-(carboxymethoxy)-6-(4-hydroxyphenyl)-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 3-(carboxymethoxy)-6-(4-hydroxyphenyl)-1-benzothiophene-2-carboxylic acid is O=C(O)COc1c(C(=O)O)sc2cc(-c3ccc(O)cc3)ccc12.
What is the InChIKey of 3-(carboxymethoxy)-6-(4-hydroxyphenyl)-1-benzothiophene-2-carboxylic acid?
The InChIKey is LYDKRPVKILVEIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12O6S/c18-11-4-1-9(2-5-11)10-3-6-12-13(7-10)24-16(17(21)22)15(12)23-8-14(19)20/h1-7,18H,8H2,(H,19,20)(H,21,22).
What are the key properties of 3-(carboxymethoxy)-6-(4-hydroxyphenyl)-1-benzothiophene-2-carboxylic acid?
3-(carboxymethoxy)-6-(4-hydroxyphenyl)-1-benzothiophene-2-carboxylic acid has a molecular weight of 344.34 g/mol, XLogP of 3.44, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(carboxymethoxy)-6-(4-hydroxyphenyl)-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 23646654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).