3-[4-(1-benzothiophen-3-ylmethoxy)phenyl]propanoic acid

C18H16O3S — CID 23082921

IUPAC3-[4-(1-benzothiophen-3-ylmethoxy)phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(OCc2csc3ccccc23)cc1
InChIInChI=1S/C18H16O3S/c19-18(20)10-7-13-5-8-15(9-6-13)21-11-14-12-22-17-4-2-1-3-16(14)17/h1-6,8-9,12H,7,10-11H2,(H,19,20)
InChIKeyGYNPKHZYFHSDSZ-UHFFFAOYSA-N
MW312.39 g/mol
LogP4.50
Rot. Bonds6

About 3-[4-(1-benzothiophen-3-ylmethoxy)phenyl]propanoic acid

3-[4-(1-benzothiophen-3-ylmethoxy)phenyl]propanoic acid (PubChem CID 23082921) has the molecular formula C18H16O3S and a molecular weight of 312.39 g/mol. Its IUPAC name is 3-[4-(1-benzothiophen-3-ylmethoxy)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-(1-benzothiophen-3-ylmethoxy)phenyl]propanoic acid
PubChem CID23082921
Molecular FormulaC18H16O3S
Molecular Weight312.39 g/mol
Exact Mass312.08
IUPAC Name3-[4-(1-benzothiophen-3-ylmethoxy)phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(OCc2csc3ccccc23)cc1
InChIInChI=1S/C18H16O3S/c19-18(20)10-7-13-5-8-15(9-6-13)21-11-14-12-22-17-4-2-1-3-16(14)17/h1-6,8-9,12H,7,10-11H2,(H,19,20)
InChIKeyGYNPKHZYFHSDSZ-UHFFFAOYSA-N
XLogP4.50
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(5-phenylmethoxy-1-benzothiophen-3-yl)propanoic acid
CID 19696816
3-(1-benzothiophen-3-ylmethoxy)benzoic acid
CID 63744516
1-[4-(1-benzothiophen-3-ylmethoxy)phenyl]propan-1-ol
CID 63738620
3-[4-[(4-phenylphenyl)methoxy]phenyl]propanoic acid
CID 51349860
5-(1-benzothiophen-3-ylmethoxy)pyridine-3-carboxylic acid
CID 63852193
3-(phenoxymethyl)-1-benzothiophene-6-carboxylic acid
CID 117178205
methyl 3-[4-[[3-(1-benzothiophen-3-yl)phenyl]methoxy]phenyl]propanoate
CID 23159874
methyl 3-(4-phenylmethoxyphenyl)propanoate;3-(4-phenylmethoxyphenyl)propanoic acid
CID 161360857
2-(1-benzothiophen-3-ylmethoxy)-4-chlorobenzoic acid
CID 63744829
1-benzothiophen-3-ylmethyl 4-oxo-4-phenylbutanoate
CID 55885743
1-benzothiophen-3-ylmethyl 5-methylfuran-2-carboxylate
CID 55886136
2-(1-benzothiophen-3-ylmethylamino)acetic acid
CID 62699978

Frequently Asked Questions

What is the IUPAC name of 3-[4-(1-benzothiophen-3-ylmethoxy)phenyl]propanoic acid?
The IUPAC name of 3-[4-(1-benzothiophen-3-ylmethoxy)phenyl]propanoic acid (CID 23082921) is 3-[4-(1-benzothiophen-3-ylmethoxy)phenyl]propanoic acid.
What is the SMILES notation for 3-[4-(1-benzothiophen-3-ylmethoxy)phenyl]propanoic acid?
The canonical SMILES for 3-[4-(1-benzothiophen-3-ylmethoxy)phenyl]propanoic acid is O=C(O)CCc1ccc(OCc2csc3ccccc23)cc1.
What is the InChIKey of 3-[4-(1-benzothiophen-3-ylmethoxy)phenyl]propanoic acid?
The InChIKey is GYNPKHZYFHSDSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O3S/c19-18(20)10-7-13-5-8-15(9-6-13)21-11-14-12-22-17-4-2-1-3-16(14)17/h1-6,8-9,12H,7,10-11H2,(H,19,20).
What are the key properties of 3-[4-(1-benzothiophen-3-ylmethoxy)phenyl]propanoic acid?
3-[4-(1-benzothiophen-3-ylmethoxy)phenyl]propanoic acid has a molecular weight of 312.39 g/mol, XLogP of 4.50, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1-benzothiophen-3-ylmethoxy)phenyl]propanoic acid is sourced from PubChem (CID 23082921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).