1-[1-benzothiophen-2-yl-(3-methoxyphenyl)methyl]piperidine-3-carboxylic acid

C22H23NO3S — CID 4279685

IUPAC1-[1-benzothiophen-2-yl-(3-methoxyphenyl)methyl]piperidine-3-carboxylic acid
SMILESCOc1cccc(C(c2cc3ccccc3s2)N2CCCC(C(=O)O)C2)c1
InChIInChI=1S/C22H23NO3S/c1-26-18-9-4-7-16(12-18)21(23-11-5-8-17(14-23)22(24)25)20-13-15-6-2-3-10-19(15)27-20/h2-4,6-7,9-10,12-13,17,21H,5,8,11,14H2,1H3,(H,24,25)
InChIKeyAITITOAJLGRNTM-UHFFFAOYSA-N
MW381.50 g/mol
LogP4.80
Rot. Bonds5

About 1-[1-benzothiophen-2-yl-(3-methoxyphenyl)methyl]piperidine-3-carboxylic acid

1-[1-benzothiophen-2-yl-(3-methoxyphenyl)methyl]piperidine-3-carboxylic acid (PubChem CID 4279685) has the molecular formula C22H23NO3S and a molecular weight of 381.50 g/mol. Its IUPAC name is 1-[1-benzothiophen-2-yl-(3-methoxyphenyl)methyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[1-benzothiophen-2-yl-(3-methoxyphenyl)methyl]piperidine-3-carboxylic acid
PubChem CID4279685
Molecular FormulaC22H23NO3S
Molecular Weight381.50 g/mol
Exact Mass381.14
IUPAC Name1-[1-benzothiophen-2-yl-(3-methoxyphenyl)methyl]piperidine-3-carboxylic acid
SMILESCOc1cccc(C(c2cc3ccccc3s2)N2CCCC(C(=O)O)C2)c1
InChIInChI=1S/C22H23NO3S/c1-26-18-9-4-7-16(12-18)21(23-11-5-8-17(14-23)22(24)25)20-13-15-6-2-3-10-19(15)27-20/h2-4,6-7,9-10,12-13,17,21H,5,8,11,14H2,1H3,(H,24,25)
InChIKeyAITITOAJLGRNTM-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

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Related Compounds

1-[1-benzothiophen-2-yl-(3-fluoro-4-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 3905662
1-[1-benzothiophen-2-yl-(4-ethoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 5032514
1-[(3,4-dimethoxyphenyl)-(3-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 4272809
1-[1-benzothiophen-2-yl-(4-phenylmethoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 4210181
1-[(3-methoxyphenyl)-[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid
CID 3638795
1-[1-benzothiophen-2-yl-(3-ethoxy-4-phenylmethoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 4284023
1-[(3-methoxyphenyl)-(5-methyl-2-pyridinyl)methyl]piperidine-3-carboxylic acid
CID 5036004
1-[(4-methoxyphenyl)-(4-phenylphenyl)methyl]piperidine-3-carboxylic acid
CID 3921814
1-[(3-ethoxy-4-phenylmethoxyphenyl)-(3-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 4992512
1-[phenyl-(3-phenylmethoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 4595272
1-[(2,4-dimethoxyphenyl)-(3-methylphenyl)methyl]piperidine-3-carboxylic acid
CID 3969583
1-[(5-ethylthiophen-2-yl)-naphthalen-2-ylmethyl]piperidine-3-carboxylic acid
CID 4213640

Frequently Asked Questions

What is the IUPAC name of 1-[1-benzothiophen-2-yl-(3-methoxyphenyl)methyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[1-benzothiophen-2-yl-(3-methoxyphenyl)methyl]piperidine-3-carboxylic acid (CID 4279685) is 1-[1-benzothiophen-2-yl-(3-methoxyphenyl)methyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[1-benzothiophen-2-yl-(3-methoxyphenyl)methyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[1-benzothiophen-2-yl-(3-methoxyphenyl)methyl]piperidine-3-carboxylic acid is COc1cccc(C(c2cc3ccccc3s2)N2CCCC(C(=O)O)C2)c1.
What is the InChIKey of 1-[1-benzothiophen-2-yl-(3-methoxyphenyl)methyl]piperidine-3-carboxylic acid?
The InChIKey is AITITOAJLGRNTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO3S/c1-26-18-9-4-7-16(12-18)21(23-11-5-8-17(14-23)22(24)25)20-13-15-6-2-3-10-19(15)27-20/h2-4,6-7,9-10,12-13,17,21H,5,8,11,14H2,1H3,(H,24,25).
What are the key properties of 1-[1-benzothiophen-2-yl-(3-methoxyphenyl)methyl]piperidine-3-carboxylic acid?
1-[1-benzothiophen-2-yl-(3-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-2-yl-(3-methoxyphenyl)methyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 4279685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).