1-[1-benzothiophen-2-yl-(4-ethoxyphenyl)methyl]piperidine-3-carboxylic acid

C23H25NO3S — CID 5032514

IUPAC1-[1-benzothiophen-2-yl-(4-ethoxyphenyl)methyl]piperidine-3-carboxylic acid
SMILESCCOc1ccc(C(c2cc3ccccc3s2)N2CCCC(C(=O)O)C2)cc1
InChIInChI=1S/C23H25NO3S/c1-2-27-19-11-9-16(10-12-19)22(24-13-5-7-18(15-24)23(25)26)21-14-17-6-3-4-8-20(17)28-21/h3-4,6,8-12,14,18,22H,2,5,7,13,15H2,1H3,(H,25,26)
InChIKeySCSKXBJXOAPFNL-UHFFFAOYSA-N
MW395.52 g/mol
LogP5.19
Rot. Bonds6

About 1-[1-benzothiophen-2-yl-(4-ethoxyphenyl)methyl]piperidine-3-carboxylic acid

1-[1-benzothiophen-2-yl-(4-ethoxyphenyl)methyl]piperidine-3-carboxylic acid (PubChem CID 5032514) has the molecular formula C23H25NO3S and a molecular weight of 395.52 g/mol. Its IUPAC name is 1-[1-benzothiophen-2-yl-(4-ethoxyphenyl)methyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[1-benzothiophen-2-yl-(4-ethoxyphenyl)methyl]piperidine-3-carboxylic acid
PubChem CID5032514
Molecular FormulaC23H25NO3S
Molecular Weight395.52 g/mol
Exact Mass395.16
IUPAC Name1-[1-benzothiophen-2-yl-(4-ethoxyphenyl)methyl]piperidine-3-carboxylic acid
SMILESCCOc1ccc(C(c2cc3ccccc3s2)N2CCCC(C(=O)O)C2)cc1
InChIInChI=1S/C23H25NO3S/c1-2-27-19-11-9-16(10-12-19)22(24-13-5-7-18(15-24)23(25)26)21-14-17-6-3-4-8-20(17)28-21/h3-4,6,8-12,14,18,22H,2,5,7,13,15H2,1H3,(H,25,26)
InChIKeySCSKXBJXOAPFNL-UHFFFAOYSA-N
XLogP5.19
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.52
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[1-benzothiophen-2-yl-(4-phenylmethoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 4210181
1-[1-benzothiophen-2-yl-(3-ethoxy-4-phenylmethoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 4284023
1-[1-benzothiophen-2-yl-(3-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 4279685
1-[1-benzothiophen-2-yl-(3-fluoro-4-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 3905662
1-[(3,5-dimethylphenyl)-(4-ethoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 3932072
1-[(3-bromophenyl)-(4-ethoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 3439691
1-[(5-ethylthiophen-2-yl)-naphthalen-2-ylmethyl]piperidine-3-carboxylic acid
CID 4213640
1-[(3,4-dimethoxyphenyl)-(4-ethoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 4028795
1-[(3,4-diethoxyphenyl)-phenylmethyl]piperidine-3-carboxylic acid
CID 3691753
1-[(2-methoxyphenyl)-(4-phenylmethoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 3279409
1-[(4-methoxyphenyl)-(4-phenylphenyl)methyl]piperidine-3-carboxylic acid
CID 3921814
1-[1-benzothiophen-3-yl-(4-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 3951188

Frequently Asked Questions

What is the IUPAC name of 1-[1-benzothiophen-2-yl-(4-ethoxyphenyl)methyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[1-benzothiophen-2-yl-(4-ethoxyphenyl)methyl]piperidine-3-carboxylic acid (CID 5032514) is 1-[1-benzothiophen-2-yl-(4-ethoxyphenyl)methyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[1-benzothiophen-2-yl-(4-ethoxyphenyl)methyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[1-benzothiophen-2-yl-(4-ethoxyphenyl)methyl]piperidine-3-carboxylic acid is CCOc1ccc(C(c2cc3ccccc3s2)N2CCCC(C(=O)O)C2)cc1.
What is the InChIKey of 1-[1-benzothiophen-2-yl-(4-ethoxyphenyl)methyl]piperidine-3-carboxylic acid?
The InChIKey is SCSKXBJXOAPFNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO3S/c1-2-27-19-11-9-16(10-12-19)22(24-13-5-7-18(15-24)23(25)26)21-14-17-6-3-4-8-20(17)28-21/h3-4,6,8-12,14,18,22H,2,5,7,13,15H2,1H3,(H,25,26).
What are the key properties of 1-[1-benzothiophen-2-yl-(4-ethoxyphenyl)methyl]piperidine-3-carboxylic acid?
1-[1-benzothiophen-2-yl-(4-ethoxyphenyl)methyl]piperidine-3-carboxylic acid has a molecular weight of 395.52 g/mol, XLogP of 5.19, 6 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-(4-ethoxyphenyl)methyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 5032514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).