1-(1-benzothiophen-3-ylmethyl)-4-ethylpiperidine-2-carboxylic acid

C17H21NO2S — CID 114431593

IUPAC1-(1-benzothiophen-3-ylmethyl)-4-ethylpiperidine-2-carboxylic acid
SMILESCCC1CCN(Cc2csc3ccccc23)C(C(=O)O)C1
InChIInChI=1S/C17H21NO2S/c1-2-12-7-8-18(15(9-12)17(19)20)10-13-11-21-16-6-4-3-5-14(13)16/h3-6,11-12,15H,2,7-10H2,1H3,(H,19,20)
InChIKeyUOFBEWRDYQKJPF-UHFFFAOYSA-N
MW303.43 g/mol
LogP3.98
Rot. Bonds4

About 1-(1-benzothiophen-3-ylmethyl)-4-ethylpiperidine-2-carboxylic acid

1-(1-benzothiophen-3-ylmethyl)-4-ethylpiperidine-2-carboxylic acid (PubChem CID 114431593) has the molecular formula C17H21NO2S and a molecular weight of 303.43 g/mol. Its IUPAC name is 1-(1-benzothiophen-3-ylmethyl)-4-ethylpiperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(1-benzothiophen-3-ylmethyl)-4-ethylpiperidine-2-carboxylic acid
PubChem CID114431593
Molecular FormulaC17H21NO2S
Molecular Weight303.43 g/mol
Exact Mass303.13
IUPAC Name1-(1-benzothiophen-3-ylmethyl)-4-ethylpiperidine-2-carboxylic acid
SMILESCCC1CCN(Cc2csc3ccccc23)C(C(=O)O)C1
InChIInChI=1S/C17H21NO2S/c1-2-12-7-8-18(15(9-12)17(19)20)10-13-11-21-16-6-4-3-5-14(13)16/h3-6,11-12,15H,2,7-10H2,1H3,(H,19,20)
InChIKeyUOFBEWRDYQKJPF-UHFFFAOYSA-N
XLogP3.98
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 ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(2-cyanophenyl)methyl]-4-ethylpiperidine-2-carboxylic acid
CID 114430650
2-(1-benzothiophen-3-yl)-1-(3-ethylcyclopentyl)ethanone
CID 65409096
4-ethyl-1-[(3-methylphenyl)methyl]piperidine-2-carboxylic acid
CID 114431017
1-[2-(1-benzothiophen-3-yl)acetyl]pyrrolidine-2-carboxylic acid
CID 85178324
4-ethyl-1-[(4-methoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 114430849
(2S)-1-[2-(1-benzothiophen-3-yl)acetyl]pyrrolidine-2-carboxylic acid
CID 10541446
4-ethyl-1-[(3-methoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 114431427
1-[(4-cyano-2-methylphenyl)methyl]-4-ethylpiperidine-2-carboxylic acid
CID 114484692
methyl 4-(1-benzothiophen-3-ylmethyl)morpholine-3-carboxylate
CID 115670568
2-[1-(1-benzothiophen-3-ylmethyl)piperidin-3-yl]acetic acid
CID 63738099
(2S,4S)-1-[(2-fluorophenyl)methyl]-4-methylpiperidine-2-carboxylic acid
CID 129381448
1-[1-(1-benzothiophen-3-ylmethyl)piperidin-2-yl]propan-2-ol
CID 114337925

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzothiophen-3-ylmethyl)-4-ethylpiperidine-2-carboxylic acid?
The IUPAC name of 1-(1-benzothiophen-3-ylmethyl)-4-ethylpiperidine-2-carboxylic acid (CID 114431593) is 1-(1-benzothiophen-3-ylmethyl)-4-ethylpiperidine-2-carboxylic acid.
What is the SMILES notation for 1-(1-benzothiophen-3-ylmethyl)-4-ethylpiperidine-2-carboxylic acid?
The canonical SMILES for 1-(1-benzothiophen-3-ylmethyl)-4-ethylpiperidine-2-carboxylic acid is CCC1CCN(Cc2csc3ccccc23)C(C(=O)O)C1.
What is the InChIKey of 1-(1-benzothiophen-3-ylmethyl)-4-ethylpiperidine-2-carboxylic acid?
The InChIKey is UOFBEWRDYQKJPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO2S/c1-2-12-7-8-18(15(9-12)17(19)20)10-13-11-21-16-6-4-3-5-14(13)16/h3-6,11-12,15H,2,7-10H2,1H3,(H,19,20).
What are the key properties of 1-(1-benzothiophen-3-ylmethyl)-4-ethylpiperidine-2-carboxylic acid?
1-(1-benzothiophen-3-ylmethyl)-4-ethylpiperidine-2-carboxylic acid has a molecular weight of 303.43 g/mol, XLogP of 3.98, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzothiophen-3-ylmethyl)-4-ethylpiperidine-2-carboxylic acid is sourced from PubChem (CID 114431593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).