3-(1-benzothiophen-5-yloxymethyl)-2-fluorobenzoic acid

C16H11FO3S — CID 155153838

IUPAC3-(1-benzothiophen-5-yloxymethyl)-2-fluorobenzoic acid
SMILESO=C(O)c1cccc(COc2ccc3sccc3c2)c1F
InChIInChI=1S/C16H11FO3S/c17-15-11(2-1-3-13(15)16(18)19)9-20-12-4-5-14-10(8-12)6-7-21-14/h1-8H,9H2,(H,18,19)
InChIKeyTYIYELFNTWDMDX-UHFFFAOYSA-N
MW302.33 g/mol
LogP4.32
Rot. Bonds4

About 3-(1-benzothiophen-5-yloxymethyl)-2-fluorobenzoic acid

3-(1-benzothiophen-5-yloxymethyl)-2-fluorobenzoic acid (PubChem CID 155153838) has the molecular formula C16H11FO3S and a molecular weight of 302.33 g/mol. Its IUPAC name is 3-(1-benzothiophen-5-yloxymethyl)-2-fluorobenzoic acid.

Molecular Properties

Compound Name3-(1-benzothiophen-5-yloxymethyl)-2-fluorobenzoic acid
PubChem CID155153838
Molecular FormulaC16H11FO3S
Molecular Weight302.33 g/mol
Exact Mass302.04
IUPAC Name3-(1-benzothiophen-5-yloxymethyl)-2-fluorobenzoic acid
SMILESO=C(O)c1cccc(COc2ccc3sccc3c2)c1F
InChIInChI=1S/C16H11FO3S/c17-15-11(2-1-3-13(15)16(18)19)9-20-12-4-5-14-10(8-12)6-7-21-14/h1-8H,9H2,(H,18,19)
InChIKeyTYIYELFNTWDMDX-UHFFFAOYSA-N
XLogP4.32
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-(1-benzothiophen-5-yloxymethyl)-2-fluorobenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-Fluoro-3-(2,4,5-trifluoro-3-methoxyphenyl)benzo[b]thiophene-2-carboxylic Acid
CID 168780899
8-Fluoro-4H-thieno[3,2-c]chromene-2-carboxylic acid
CID 21279104
7-(4-Fluoro-2,6-dimethylbenzyloxy)-4-(thiophen-3-yl)-2-naphthoic acid
CID 42628974
3-(3-(Naphthalen-1-yloxy)propyl)benzo[b]thiophene-2-carboxylic acid
CID 71545164
9-fluoro-4H-thieno[3,2-c]chromene-2-carboxylic acid
CID 125495946
(E)-3-(1-benzothiophen-3-yl)-1-(3-ethoxyphenyl)prop-2-en-1-one
CID 118732208
5-Methoxy-1-benzothiophene-2-carboxylic acid
CID 3008388
Methyl 5-methoxy-2-(4-methoxyphenyl)-1-benzothiophene-3-carboxylate
CID 25058323
Methyl 5-methoxy-2-(4-methylsulfanylphenyl)-1-benzothiophene-3-carboxylate
CID 25058334
Ethyl 2-fluoro-4-[5-methoxy-2-(2-methoxyphenyl)-1-benzothiophen-3-yl]benzoate
CID 44142402
2-(6-(3-((4-(Trifluoromethyl)phenoxy)methyl)benzyloxy)benzo[b]thiophen-3-yl)acetic acid
CID 44432402
4-Thiophen-3-yl-7-[(2,4,6-trifluorophenyl)methoxy]naphthalene-2-carboxylic acid
CID 42630689

Frequently Asked Questions

What is the IUPAC name of 3-(1-benzothiophen-5-yloxymethyl)-2-fluorobenzoic acid?
The IUPAC name of 3-(1-benzothiophen-5-yloxymethyl)-2-fluorobenzoic acid (CID 155153838) is 3-(1-benzothiophen-5-yloxymethyl)-2-fluorobenzoic acid.
What is the SMILES notation for 3-(1-benzothiophen-5-yloxymethyl)-2-fluorobenzoic acid?
The canonical SMILES for 3-(1-benzothiophen-5-yloxymethyl)-2-fluorobenzoic acid is O=C(O)c1cccc(COc2ccc3sccc3c2)c1F.
What is the InChIKey of 3-(1-benzothiophen-5-yloxymethyl)-2-fluorobenzoic acid?
The InChIKey is TYIYELFNTWDMDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11FO3S/c17-15-11(2-1-3-13(15)16(18)19)9-20-12-4-5-14-10(8-12)6-7-21-14/h1-8H,9H2,(H,18,19).
What are the key properties of 3-(1-benzothiophen-5-yloxymethyl)-2-fluorobenzoic acid?
3-(1-benzothiophen-5-yloxymethyl)-2-fluorobenzoic acid has a molecular weight of 302.33 g/mol, XLogP of 4.32, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzothiophen-5-yloxymethyl)-2-fluorobenzoic acid is sourced from PubChem (CID 155153838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).