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

C17H12O5S — CID 23646653

IUPAC3-(carboxymethoxy)-6-phenyl-1-benzothiophene-2-carboxylic acid
SMILESO=C(O)COc1c(C(=O)O)sc2cc(-c3ccccc3)ccc12
InChIInChI=1S/C17H12O5S/c18-14(19)9-22-15-12-7-6-11(10-4-2-1-3-5-10)8-13(12)23-16(15)17(20)21/h1-8H,9H2,(H,18,19)(H,20,21)
InChIKeyMAHKAVCLFODMTH-UHFFFAOYSA-N
MW328.35 g/mol
LogP3.73
Rot. Bonds5

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

3-(carboxymethoxy)-6-phenyl-1-benzothiophene-2-carboxylic acid (PubChem CID 23646653) has the molecular formula C17H12O5S and a molecular weight of 328.35 g/mol. Its IUPAC name is 3-(carboxymethoxy)-6-phenyl-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-(carboxymethoxy)-6-phenyl-1-benzothiophene-2-carboxylic acid
PubChem CID23646653
Molecular FormulaC17H12O5S
Molecular Weight328.35 g/mol
Exact Mass328.04
IUPAC Name3-(carboxymethoxy)-6-phenyl-1-benzothiophene-2-carboxylic acid
SMILESO=C(O)COc1c(C(=O)O)sc2cc(-c3ccccc3)ccc12
InChIInChI=1S/C17H12O5S/c18-14(19)9-22-15-12-7-6-11(10-4-2-1-3-5-10)8-13(12)23-16(15)17(20)21/h1-8H,9H2,(H,18,19)(H,20,21)
InChIKeyMAHKAVCLFODMTH-UHFFFAOYSA-N
XLogP3.73
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.35
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(carboxymethoxy)-6-phenyl-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 3-(carboxymethoxy)-6-phenyl-1-benzothiophene-2-carboxylic acid (CID 23646653) is 3-(carboxymethoxy)-6-phenyl-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 3-(carboxymethoxy)-6-phenyl-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 3-(carboxymethoxy)-6-phenyl-1-benzothiophene-2-carboxylic acid is O=C(O)COc1c(C(=O)O)sc2cc(-c3ccccc3)ccc12.
What is the InChIKey of 3-(carboxymethoxy)-6-phenyl-1-benzothiophene-2-carboxylic acid?
The InChIKey is MAHKAVCLFODMTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12O5S/c18-14(19)9-22-15-12-7-6-11(10-4-2-1-3-5-10)8-13(12)23-16(15)17(20)21/h1-8H,9H2,(H,18,19)(H,20,21).
What are the key properties of 3-(carboxymethoxy)-6-phenyl-1-benzothiophene-2-carboxylic acid?
3-(carboxymethoxy)-6-phenyl-1-benzothiophene-2-carboxylic acid has a molecular weight of 328.35 g/mol, XLogP of 3.73, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(carboxymethoxy)-6-phenyl-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 23646653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).