3-fluoro-5-[2-(hydroxymethyl)-3-methyl-1-benzothiophen-7-yl]benzoic acid

C17H13FO3S — CID 67185568

IUPAC3-fluoro-5-[2-(hydroxymethyl)-3-methyl-1-benzothiophen-7-yl]benzoic acid
SMILESCc1c(CO)sc2c(-c3cc(F)cc(C(=O)O)c3)cccc12
InChIInChI=1S/C17H13FO3S/c1-9-13-3-2-4-14(16(13)22-15(9)8-19)10-5-11(17(20)21)7-12(18)6-10/h2-7,19H,8H2,1H3,(H,20,21)
InChIKeyJFWYOJLZDBENCA-UHFFFAOYSA-N
MW316.35 g/mol
LogP4.21
Rot. Bonds3

About 3-fluoro-5-[2-(hydroxymethyl)-3-methyl-1-benzothiophen-7-yl]benzoic acid

3-fluoro-5-[2-(hydroxymethyl)-3-methyl-1-benzothiophen-7-yl]benzoic acid (PubChem CID 67185568) has the molecular formula C17H13FO3S and a molecular weight of 316.35 g/mol. Its IUPAC name is 3-fluoro-5-[2-(hydroxymethyl)-3-methyl-1-benzothiophen-7-yl]benzoic acid.

Molecular Properties

Compound Name3-fluoro-5-[2-(hydroxymethyl)-3-methyl-1-benzothiophen-7-yl]benzoic acid
PubChem CID67185568
Molecular FormulaC17H13FO3S
Molecular Weight316.35 g/mol
Exact Mass316.06
IUPAC Name3-fluoro-5-[2-(hydroxymethyl)-3-methyl-1-benzothiophen-7-yl]benzoic acid
SMILESCc1c(CO)sc2c(-c3cc(F)cc(C(=O)O)c3)cccc12
InChIInChI=1S/C17H13FO3S/c1-9-13-3-2-4-14(16(13)22-15(9)8-19)10-5-11(17(20)21)7-12(18)6-10/h2-7,19H,8H2,1H3,(H,20,21)
InChIKeyJFWYOJLZDBENCA-UHFFFAOYSA-N
XLogP4.21
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.35
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[7-(3-bromophenyl)-3-methyl-1-benzothiophen-2-yl]methanol
CID 67186584
2-(3-carboxy-5-fluorophenyl)-6-fluorobenzoic acid
CID 53227346
methyl 2-[2-(hydroxymethyl)-3-methyl-1-benzothiophen-7-yl]pyridine-4-carboxylate
CID 67185811
3-fluoro-5-(2-methylthiophen-3-yl)benzoic acid
CID 53445805
3-(2-cyano-3-fluorophenyl)-5-fluorobenzoic acid
CID 103186678
3-(4-ethyl-3-pyridinyl)-5-fluorobenzoic acid
CID 164527790
4-(3-carboxy-5-fluorophenyl)-3-hydroxybenzoic acid
CID 53227336
3-(2-ethylfuran-3-yl)-5-fluorobenzoic acid
CID 164526975
3-fluoro-5-(3-methylsulfanylphenyl)benzoic acid
CID 53226399
N-(2-methoxyethyl)-3-[3-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzamide
CID 59194046
(7-bromo-4-fluoro-1-benzothiophen-2-yl)methanol;ethyl 3-fluoro-5-[4-fluoro-2-(hydroxymethyl)-1-benzothiophen-7-yl]benzoate
CID 162065630
3-fluoro-5-(2-fluoro-5-methoxyphenyl)benzoic acid
CID 53226516

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-[2-(hydroxymethyl)-3-methyl-1-benzothiophen-7-yl]benzoic acid?
The IUPAC name of 3-fluoro-5-[2-(hydroxymethyl)-3-methyl-1-benzothiophen-7-yl]benzoic acid (CID 67185568) is 3-fluoro-5-[2-(hydroxymethyl)-3-methyl-1-benzothiophen-7-yl]benzoic acid.
What is the SMILES notation for 3-fluoro-5-[2-(hydroxymethyl)-3-methyl-1-benzothiophen-7-yl]benzoic acid?
The canonical SMILES for 3-fluoro-5-[2-(hydroxymethyl)-3-methyl-1-benzothiophen-7-yl]benzoic acid is Cc1c(CO)sc2c(-c3cc(F)cc(C(=O)O)c3)cccc12.
What is the InChIKey of 3-fluoro-5-[2-(hydroxymethyl)-3-methyl-1-benzothiophen-7-yl]benzoic acid?
The InChIKey is JFWYOJLZDBENCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13FO3S/c1-9-13-3-2-4-14(16(13)22-15(9)8-19)10-5-11(17(20)21)7-12(18)6-10/h2-7,19H,8H2,1H3,(H,20,21).
What are the key properties of 3-fluoro-5-[2-(hydroxymethyl)-3-methyl-1-benzothiophen-7-yl]benzoic acid?
3-fluoro-5-[2-(hydroxymethyl)-3-methyl-1-benzothiophen-7-yl]benzoic acid has a molecular weight of 316.35 g/mol, XLogP of 4.21, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-[2-(hydroxymethyl)-3-methyl-1-benzothiophen-7-yl]benzoic acid is sourced from PubChem (CID 67185568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).