3-[(2-ethylpiperidin-1-yl)methyl]-1-benzothiophene-2-carboxylic acid

C17H21NO2S — CID 43266639

IUPAC3-[(2-ethylpiperidin-1-yl)methyl]-1-benzothiophene-2-carboxylic acid
SMILESCCC1CCCCN1Cc1c(C(=O)O)sc2ccccc12
InChIInChI=1S/C17H21NO2S/c1-2-12-7-5-6-10-18(12)11-14-13-8-3-4-9-15(13)21-16(14)17(19)20/h3-4,8-9,12H,2,5-7,10-11H2,1H3,(H,19,20)
InChIKeyWHHCFAPVZVQBEW-UHFFFAOYSA-N
MW303.43 g/mol
LogP4.36
Rot. Bonds4

About 3-[(2-ethylpiperidin-1-yl)methyl]-1-benzothiophene-2-carboxylic acid

3-[(2-ethylpiperidin-1-yl)methyl]-1-benzothiophene-2-carboxylic acid (PubChem CID 43266639) has the molecular formula C17H21NO2S and a molecular weight of 303.43 g/mol. Its IUPAC name is 3-[(2-ethylpiperidin-1-yl)methyl]-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[(2-ethylpiperidin-1-yl)methyl]-1-benzothiophene-2-carboxylic acid
PubChem CID43266639
Molecular FormulaC17H21NO2S
Molecular Weight303.43 g/mol
Exact Mass303.13
IUPAC Name3-[(2-ethylpiperidin-1-yl)methyl]-1-benzothiophene-2-carboxylic acid
SMILESCCC1CCCCN1Cc1c(C(=O)O)sc2ccccc12
InChIInChI=1S/C17H21NO2S/c1-2-12-7-5-6-10-18(12)11-14-13-8-3-4-9-15(13)21-16(14)17(19)20/h3-4,8-9,12H,2,5-7,10-11H2,1H3,(H,19,20)
InChIKeyWHHCFAPVZVQBEW-UHFFFAOYSA-N
XLogP4.36
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.43
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(3-methylmorpholin-4-yl)methyl]-1-benzothiophene-2-carboxylic acid
CID 43542327
3-[(2-ethylazepan-1-yl)methyl]thiophene-2-carboxylic acid
CID 113441793
3-[(4-methoxypiperidin-1-yl)methyl]-1-benzothiophene-2-carboxylic acid
CID 43373071
1-(3-propyl-1-benzothiophene-2-carbonyl)piperidine-4-carboxylic acid
CID 110498505
3-[(3-aminopiperidin-1-yl)methyl]-1-benzothiophene-2-carboxylic acid
CID 61403458
3-[(4-hydroxy-3-methylpiperidin-1-yl)methyl]-1-benzothiophene-2-carboxylic acid
CID 114679074
3-(2-oxo-2-pyrrolidin-1-ylethyl)-1-benzothiophene-2-carboxylic acid
CID 82364863
[1-[(3-methyl-1-benzothiophen-2-yl)methyl]piperidin-2-yl]methanesulfonamide
CID 166371195
3-[[(2R)-1-[2-(N-ethyl-3-methylanilino)-2-oxoethyl]pyrrolidin-2-yl]methyl]-1-benzothiophene-2-carboxylic acid
CID 125024273
3-[[1-[2-(naphthalen-1-ylamino)-2-oxoethyl]pyrrolidin-2-yl]methyl]-1-benzothiophene-2-carboxylic acid
CID 110162224
(2R)-1-[(2,6-difluorophenyl)methyl]-2-ethylpiperidine
CID 870763
2-[4-[(2-ethylpiperidin-1-yl)methyl]phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 82032323

Frequently Asked Questions

What is the IUPAC name of 3-[(2-ethylpiperidin-1-yl)methyl]-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 3-[(2-ethylpiperidin-1-yl)methyl]-1-benzothiophene-2-carboxylic acid (CID 43266639) is 3-[(2-ethylpiperidin-1-yl)methyl]-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 3-[(2-ethylpiperidin-1-yl)methyl]-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 3-[(2-ethylpiperidin-1-yl)methyl]-1-benzothiophene-2-carboxylic acid is CCC1CCCCN1Cc1c(C(=O)O)sc2ccccc12.
What is the InChIKey of 3-[(2-ethylpiperidin-1-yl)methyl]-1-benzothiophene-2-carboxylic acid?
The InChIKey is WHHCFAPVZVQBEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO2S/c1-2-12-7-5-6-10-18(12)11-14-13-8-3-4-9-15(13)21-16(14)17(19)20/h3-4,8-9,12H,2,5-7,10-11H2,1H3,(H,19,20).
What are the key properties of 3-[(2-ethylpiperidin-1-yl)methyl]-1-benzothiophene-2-carboxylic acid?
3-[(2-ethylpiperidin-1-yl)methyl]-1-benzothiophene-2-carboxylic acid has a molecular weight of 303.43 g/mol, XLogP of 4.36, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-ethylpiperidin-1-yl)methyl]-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 43266639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).