1-[1-benzothiophen-3-yl-(4-methoxyphenyl)methyl]piperidine-3-carboxylic acid

C22H23NO3S — CID 3951188

IUPAC1-[1-benzothiophen-3-yl-(4-methoxyphenyl)methyl]piperidine-3-carboxylic acid
SMILESCOc1ccc(C(c2csc3ccccc23)N2CCCC(C(=O)O)C2)cc1
InChIInChI=1S/C22H23NO3S/c1-26-17-10-8-15(9-11-17)21(23-12-4-5-16(13-23)22(24)25)19-14-27-20-7-3-2-6-18(19)20/h2-3,6-11,14,16,21H,4-5,12-13H2,1H3,(H,24,25)
InChIKeyNJUAPASNMWIZAC-UHFFFAOYSA-N
MW381.50 g/mol
LogP4.80
Rot. Bonds5

About 1-[1-benzothiophen-3-yl-(4-methoxyphenyl)methyl]piperidine-3-carboxylic acid

1-[1-benzothiophen-3-yl-(4-methoxyphenyl)methyl]piperidine-3-carboxylic acid (PubChem CID 3951188) has the molecular formula C22H23NO3S and a molecular weight of 381.50 g/mol. Its IUPAC name is 1-[1-benzothiophen-3-yl-(4-methoxyphenyl)methyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[1-benzothiophen-3-yl-(4-methoxyphenyl)methyl]piperidine-3-carboxylic acid
PubChem CID3951188
Molecular FormulaC22H23NO3S
Molecular Weight381.50 g/mol
Exact Mass381.14
IUPAC Name1-[1-benzothiophen-3-yl-(4-methoxyphenyl)methyl]piperidine-3-carboxylic acid
SMILESCOc1ccc(C(c2csc3ccccc23)N2CCCC(C(=O)O)C2)cc1
InChIInChI=1S/C22H23NO3S/c1-26-17-10-8-15(9-11-17)21(23-12-4-5-16(13-23)22(24)25)19-14-27-20-7-3-2-6-18(19)20/h2-3,6-11,14,16,21H,4-5,12-13H2,1H3,(H,24,25)
InChIKeyNJUAPASNMWIZAC-UHFFFAOYSA-N
XLogP4.80
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.50
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[1-benzothiophen-3-yl-(4-methoxyphenyl)methyl]piperidine-3-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

1-[1-benzothiophen-3-yl-(3-methylphenyl)methyl]piperidine-3-carboxylic acid
CID 3952628
1-[(4-methoxyphenyl)-(4-phenylphenyl)methyl]piperidine-3-carboxylic acid
CID 3921814
1-[1-benzothiophen-3-yl-(5-fluoro-2-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 5204411
1-[[4-(dimethylamino)phenyl]-(4-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 4279687
1-[phenyl-(2,4,5-trimethoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 3973428
1-[(2-methoxyphenyl)-(4-phenylmethoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 3279409
1-[(4-phenylphenyl)-(2,3,4-trimethoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 5212471
1-[bis(2-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 5171074
1-[1-benzothiophen-2-yl-(4-ethoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 5032514
1-[(4-methylsulfanylphenyl)-naphthalen-1-ylmethyl]piperidine-3-carboxylic acid
CID 3663021
1-[(2,4-dimethoxyphenyl)-thiophen-3-ylmethyl]piperidine-3-carboxylic acid
CID 5030213
1-[(2,4-dimethoxyphenyl)-thiophen-2-ylmethyl]piperidine-3-carboxylic acid
CID 3347577

Frequently Asked Questions

What is the IUPAC name of 1-[1-benzothiophen-3-yl-(4-methoxyphenyl)methyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[1-benzothiophen-3-yl-(4-methoxyphenyl)methyl]piperidine-3-carboxylic acid (CID 3951188) is 1-[1-benzothiophen-3-yl-(4-methoxyphenyl)methyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[1-benzothiophen-3-yl-(4-methoxyphenyl)methyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[1-benzothiophen-3-yl-(4-methoxyphenyl)methyl]piperidine-3-carboxylic acid is COc1ccc(C(c2csc3ccccc23)N2CCCC(C(=O)O)C2)cc1.
What is the InChIKey of 1-[1-benzothiophen-3-yl-(4-methoxyphenyl)methyl]piperidine-3-carboxylic acid?
The InChIKey is NJUAPASNMWIZAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO3S/c1-26-17-10-8-15(9-11-17)21(23-12-4-5-16(13-23)22(24)25)19-14-27-20-7-3-2-6-18(19)20/h2-3,6-11,14,16,21H,4-5,12-13H2,1H3,(H,24,25).
What are the key properties of 1-[1-benzothiophen-3-yl-(4-methoxyphenyl)methyl]piperidine-3-carboxylic acid?
1-[1-benzothiophen-3-yl-(4-methoxyphenyl)methyl]piperidine-3-carboxylic acid has a molecular weight of 381.50 g/mol, XLogP of 4.80, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-benzothiophen-3-yl-(4-methoxyphenyl)methyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 3951188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).