1-[1-benzothiophen-2-yl(carboxy)methyl]piperidine-4-carboxylic acid

C16H17NO4S — CID 134701118

IUPAC1-[1-benzothiophen-2-yl(carboxy)methyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(C(C(=O)O)c2cc3ccccc3s2)CC1
InChIInChI=1S/C16H17NO4S/c18-15(19)10-5-7-17(8-6-10)14(16(20)21)13-9-11-3-1-2-4-12(11)22-13/h1-4,9-10,14H,5-8H2,(H,18,19)(H,20,21)
InChIKeyIALSASQOANYDSA-UHFFFAOYSA-N
MW319.38 g/mol
LogP2.82
Rot. Bonds4

About 1-[1-benzothiophen-2-yl(carboxy)methyl]piperidine-4-carboxylic acid

1-[1-benzothiophen-2-yl(carboxy)methyl]piperidine-4-carboxylic acid (PubChem CID 134701118) has the molecular formula C16H17NO4S and a molecular weight of 319.38 g/mol. Its IUPAC name is 1-[1-benzothiophen-2-yl(carboxy)methyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[1-benzothiophen-2-yl(carboxy)methyl]piperidine-4-carboxylic acid
PubChem CID134701118
Molecular FormulaC16H17NO4S
Molecular Weight319.38 g/mol
Exact Mass319.09
IUPAC Name1-[1-benzothiophen-2-yl(carboxy)methyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(C(C(=O)O)c2cc3ccccc3s2)CC1
InChIInChI=1S/C16H17NO4S/c18-15(19)10-5-7-17(8-6-10)14(16(20)21)13-9-11-3-1-2-4-12(11)22-13/h1-4,9-10,14H,5-8H2,(H,18,19)(H,20,21)
InChIKeyIALSASQOANYDSA-UHFFFAOYSA-N
XLogP2.82
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.38
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[1-benzothiophen-2-yl(carboxy)methyl]piperidine-4-carboxylic 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

2-(1-benzothiophen-2-yl)-2-(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)acetic acid
CID 134706033
1-[1-benzothiophen-2-yl-(5-bromo-2-ethoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 5169711
1-[1-benzothiophen-2-yl-(3-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 4279685
1-[1-benzothiophen-2-yl(pyridin-3-yl)methyl]piperidine-2-carboxylic acid
CID 4290009
1-[1-benzothiophen-2-yl(naphthalen-1-yl)methyl]piperidine-2-carboxylic acid
CID 4542045
1-[1-benzothiophen-2-yl-(4-ethoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 5032514
bis[1-(1-benzothiophen-2-yl)pyrrolidin-3-yl]methanone
CID 174944991
1-(1-benzothiophene-2-carbonyl)-2-methylpiperidine-4-carboxylic acid
CID 106741898
1-[1,3-benzodioxol-5-yl(1-benzothiophen-2-yl)methyl]pyrrolidine-2-carboxylic acid
CID 5144990
1-[1-benzothiophen-2-yl-(4-phenylmethoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 4210181
1-(1-naphthalen-2-ylethyl)piperidine-4-carboxylic acid
CID 65054272
1-[1-benzothiophen-2-yl-(3-fluoro-4-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 3905662

Frequently Asked Questions

What is the IUPAC name of 1-[1-benzothiophen-2-yl(carboxy)methyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[1-benzothiophen-2-yl(carboxy)methyl]piperidine-4-carboxylic acid (CID 134701118) is 1-[1-benzothiophen-2-yl(carboxy)methyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[1-benzothiophen-2-yl(carboxy)methyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[1-benzothiophen-2-yl(carboxy)methyl]piperidine-4-carboxylic acid is O=C(O)C1CCN(C(C(=O)O)c2cc3ccccc3s2)CC1.
What is the InChIKey of 1-[1-benzothiophen-2-yl(carboxy)methyl]piperidine-4-carboxylic acid?
The InChIKey is IALSASQOANYDSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO4S/c18-15(19)10-5-7-17(8-6-10)14(16(20)21)13-9-11-3-1-2-4-12(11)22-13/h1-4,9-10,14H,5-8H2,(H,18,19)(H,20,21).
What are the key properties of 1-[1-benzothiophen-2-yl(carboxy)methyl]piperidine-4-carboxylic acid?
1-[1-benzothiophen-2-yl(carboxy)methyl]piperidine-4-carboxylic acid has a molecular weight of 319.38 g/mol, XLogP of 2.82, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-benzothiophen-2-yl(carboxy)methyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 134701118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).