3-(1-benzothiophen-3-ylmethoxy)benzoic acid

C16H12O3S — CID 63744516

IUPAC3-(1-benzothiophen-3-ylmethoxy)benzoic acid
SMILESO=C(O)c1cccc(OCc2csc3ccccc23)c1
InChIInChI=1S/C16H12O3S/c17-16(18)11-4-3-5-13(8-11)19-9-12-10-20-15-7-2-1-6-14(12)15/h1-8,10H,9H2,(H,17,18)
InChIKeyLPXPLIAOTFOLBT-UHFFFAOYSA-N
MW284.34 g/mol
LogP4.18
Rot. Bonds4

About 3-(1-benzothiophen-3-ylmethoxy)benzoic acid

3-(1-benzothiophen-3-ylmethoxy)benzoic acid (PubChem CID 63744516) has the molecular formula C16H12O3S and a molecular weight of 284.34 g/mol. Its IUPAC name is 3-(1-benzothiophen-3-ylmethoxy)benzoic acid.

Molecular Properties

Compound Name3-(1-benzothiophen-3-ylmethoxy)benzoic acid
PubChem CID63744516
Molecular FormulaC16H12O3S
Molecular Weight284.34 g/mol
Exact Mass284.05
IUPAC Name3-(1-benzothiophen-3-ylmethoxy)benzoic acid
SMILESO=C(O)c1cccc(OCc2csc3ccccc23)c1
InChIInChI=1S/C16H12O3S/c17-16(18)11-4-3-5-13(8-11)19-9-12-10-20-15-7-2-1-6-14(12)15/h1-8,10H,9H2,(H,17,18)
InChIKeyLPXPLIAOTFOLBT-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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Related Compounds

3-(phenoxymethyl)-1-benzothiophene-6-carboxylic acid
CID 117178205
5-(1-benzothiophen-3-ylmethoxy)pyridine-3-carboxylic acid
CID 63852193
2-(1-benzothiophen-3-yl)-1-(3-methoxyphenyl)ethanone
CID 63739162
3-[4-(1-benzothiophen-3-ylmethoxy)phenyl]propanoic acid
CID 23082921
2-[(3-acetylphenoxy)methyl]benzoic acid
CID 43473132
2-(1-benzothiophen-3-ylmethoxy)-4-chlorobenzoic acid
CID 63744829
1-benzothiophen-3-ylmethyl 4-oxo-4-phenylbutanoate
CID 55885743
4-(1-benzothiophen-3-ylmethoxy)-2-chloroaniline
CID 55230322
3-[(3-fluorophenoxy)methyl]-1-benzothiophen-5-ol
CID 117174734
4-(1-benzothiophen-3-ylmethylamino)benzoic acid
CID 62700164
1-[5-amino-2-(1-benzothiophen-3-ylmethoxy)phenyl]ethanone
CID 116541051
3-[(3-fluorophenyl)methoxy]benzoic acid
CID 6463764

Frequently Asked Questions

What is the IUPAC name of 3-(1-benzothiophen-3-ylmethoxy)benzoic acid?
The IUPAC name of 3-(1-benzothiophen-3-ylmethoxy)benzoic acid (CID 63744516) is 3-(1-benzothiophen-3-ylmethoxy)benzoic acid.
What is the SMILES notation for 3-(1-benzothiophen-3-ylmethoxy)benzoic acid?
The canonical SMILES for 3-(1-benzothiophen-3-ylmethoxy)benzoic acid is O=C(O)c1cccc(OCc2csc3ccccc23)c1.
What is the InChIKey of 3-(1-benzothiophen-3-ylmethoxy)benzoic acid?
The InChIKey is LPXPLIAOTFOLBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12O3S/c17-16(18)11-4-3-5-13(8-11)19-9-12-10-20-15-7-2-1-6-14(12)15/h1-8,10H,9H2,(H,17,18).
What are the key properties of 3-(1-benzothiophen-3-ylmethoxy)benzoic acid?
3-(1-benzothiophen-3-ylmethoxy)benzoic 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-(1-benzothiophen-3-ylmethoxy)benzoic acid is sourced from PubChem (CID 63744516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).