3-[(2-fluorophenoxy)methyl]-1-benzothiophene-7-carboxylic acid

C16H11FO3S — CID 117181633

IUPAC3-[(2-fluorophenoxy)methyl]-1-benzothiophene-7-carboxylic acid
SMILESO=C(O)c1cccc2c(COc3ccccc3F)csc12
InChIInChI=1S/C16H11FO3S/c17-13-6-1-2-7-14(13)20-8-10-9-21-15-11(10)4-3-5-12(15)16(18)19/h1-7,9H,8H2,(H,18,19)
InChIKeyPWPFLBDGIRWUPX-UHFFFAOYSA-N
MW302.33 g/mol
LogP4.32
Rot. Bonds4

About 3-[(2-fluorophenoxy)methyl]-1-benzothiophene-7-carboxylic acid

3-[(2-fluorophenoxy)methyl]-1-benzothiophene-7-carboxylic acid (PubChem CID 117181633) has the molecular formula C16H11FO3S and a molecular weight of 302.33 g/mol. Its IUPAC name is 3-[(2-fluorophenoxy)methyl]-1-benzothiophene-7-carboxylic acid.

Molecular Properties

Compound Name3-[(2-fluorophenoxy)methyl]-1-benzothiophene-7-carboxylic acid
PubChem CID117181633
Molecular FormulaC16H11FO3S
Molecular Weight302.33 g/mol
Exact Mass302.04
IUPAC Name3-[(2-fluorophenoxy)methyl]-1-benzothiophene-7-carboxylic acid
SMILESO=C(O)c1cccc2c(COc3ccccc3F)csc12
InChIInChI=1S/C16H11FO3S/c17-13-6-1-2-7-14(13)20-8-10-9-21-15-11(10)4-3-5-12(15)16(18)19/h1-7,9H,8H2,(H,18,19)
InChIKeyPWPFLBDGIRWUPX-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

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Related Compounds

2-[(7-fluoro-1-benzothiophen-3-yl)methoxy]phenol
CID 117181525
3-(methoxymethyl)-1-benzothiophene-7-carboxylic acid
CID 117181648
2-[(2-fluorophenyl)methoxy]benzoic acid
CID 8707038
2-[(2-fluorophenoxy)methyl]-5-methylbenzoic acid
CID 117221035
2-(naphthalen-1-yloxymethyl)benzoic acid
CID 43473128
2-(1-benzothiophen-3-ylmethoxy)-4-chlorobenzoic acid
CID 63744829
3-methylsulfanyl-1-benzothiophene-7-carboxylic acid
CID 18784106
2-[(2,4-difluorophenyl)methoxy]benzoic acid
CID 62198104
3-[(2-ethylphenoxy)methyl]-2-fluorobenzoic acid
CID 107119721
3-[(4-fluorophenoxy)methyl]-1-benzothiophen-7-ol
CID 117181555
3-[(4-chlorophenoxy)methyl]-7-fluoro-1-benzothiophene
CID 117181558
3-[(2-fluorophenoxy)methyl]-1-benzothiophen-5-amine
CID 117174712

Frequently Asked Questions

What is the IUPAC name of 3-[(2-fluorophenoxy)methyl]-1-benzothiophene-7-carboxylic acid?
The IUPAC name of 3-[(2-fluorophenoxy)methyl]-1-benzothiophene-7-carboxylic acid (CID 117181633) is 3-[(2-fluorophenoxy)methyl]-1-benzothiophene-7-carboxylic acid.
What is the SMILES notation for 3-[(2-fluorophenoxy)methyl]-1-benzothiophene-7-carboxylic acid?
The canonical SMILES for 3-[(2-fluorophenoxy)methyl]-1-benzothiophene-7-carboxylic acid is O=C(O)c1cccc2c(COc3ccccc3F)csc12.
What is the InChIKey of 3-[(2-fluorophenoxy)methyl]-1-benzothiophene-7-carboxylic acid?
The InChIKey is PWPFLBDGIRWUPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11FO3S/c17-13-6-1-2-7-14(13)20-8-10-9-21-15-11(10)4-3-5-12(15)16(18)19/h1-7,9H,8H2,(H,18,19).
What are the key properties of 3-[(2-fluorophenoxy)methyl]-1-benzothiophene-7-carboxylic acid?
3-[(2-fluorophenoxy)methyl]-1-benzothiophene-7-carboxylic 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-[(2-fluorophenoxy)methyl]-1-benzothiophene-7-carboxylic acid is sourced from PubChem (CID 117181633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).