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

C23H25NO3S — CID 3303222

IUPAC1-[1-benzothiophen-3-yl-(2-ethoxyphenyl)methyl]piperidine-4-carboxylic acid
SMILESCCOc1ccccc1C(c1csc2ccccc12)N1CCC(C(=O)O)CC1
InChIInChI=1S/C23H25NO3S/c1-2-27-20-9-5-3-8-18(20)22(24-13-11-16(12-14-24)23(25)26)19-15-28-21-10-6-4-7-17(19)21/h3-10,15-16,22H,2,11-14H2,1H3,(H,25,26)
InChIKeyPASQKRZYMJMXDN-UHFFFAOYSA-N
MW395.52 g/mol
LogP5.19
Rot. Bonds6

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

1-[1-benzothiophen-3-yl-(2-ethoxyphenyl)methyl]piperidine-4-carboxylic acid (PubChem CID 3303222) has the molecular formula C23H25NO3S and a molecular weight of 395.52 g/mol. Its IUPAC name is 1-[1-benzothiophen-3-yl-(2-ethoxyphenyl)methyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[1-benzothiophen-3-yl-(2-ethoxyphenyl)methyl]piperidine-4-carboxylic acid
PubChem CID3303222
Molecular FormulaC23H25NO3S
Molecular Weight395.52 g/mol
Exact Mass395.16
IUPAC Name1-[1-benzothiophen-3-yl-(2-ethoxyphenyl)methyl]piperidine-4-carboxylic acid
SMILESCCOc1ccccc1C(c1csc2ccccc12)N1CCC(C(=O)O)CC1
InChIInChI=1S/C23H25NO3S/c1-2-27-20-9-5-3-8-18(20)22(24-13-11-16(12-14-24)23(25)26)19-15-28-21-10-6-4-7-17(19)21/h3-10,15-16,22H,2,11-14H2,1H3,(H,25,26)
InChIKeyPASQKRZYMJMXDN-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-3-yl(thiophen-2-yl)methyl]piperidine-4-carboxylic acid
CID 3514856
1-[(2-ethoxyphenyl)-(5-methylthiophen-2-yl)methyl]piperidine-4-carboxylic acid
CID 4280041
1-[1-benzothiophen-3-yl(thiophen-3-yl)methyl]piperidine-4-carboxylic acid
CID 3582115
1-[(5-chloro-2-ethoxyphenyl)-(2-methoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 5021326
1-[[4-(dimethylamino)phenyl]-(2-ethoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 4539521
1-[1,3-benzodioxol-5-yl-(2-ethoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 4035445
1-[1-benzothiophen-3-yl-(3,4-diethoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 4011018
1-[2-(2-ethoxyphenyl)-2-hydroxyethyl]piperidine-4-carboxylic acid
CID 82216400
1-[1-benzothiophen-3-yl-(5-fluoro-2-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 5204411
1-[(5-bromo-2-ethoxyphenyl)-phenylmethyl]piperidine-4-carboxylic acid
CID 4692670
1-[(3-ethoxy-4-methoxyphenyl)-naphthalen-1-ylmethyl]piperidine-4-carboxylic acid
CID 3359268
1-[(4-ethylphenyl)-(2-methoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 3921354

Frequently Asked Questions

What is the IUPAC name of 1-[1-benzothiophen-3-yl-(2-ethoxyphenyl)methyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[1-benzothiophen-3-yl-(2-ethoxyphenyl)methyl]piperidine-4-carboxylic acid (CID 3303222) is 1-[1-benzothiophen-3-yl-(2-ethoxyphenyl)methyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[1-benzothiophen-3-yl-(2-ethoxyphenyl)methyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[1-benzothiophen-3-yl-(2-ethoxyphenyl)methyl]piperidine-4-carboxylic acid is CCOc1ccccc1C(c1csc2ccccc12)N1CCC(C(=O)O)CC1.
What is the InChIKey of 1-[1-benzothiophen-3-yl-(2-ethoxyphenyl)methyl]piperidine-4-carboxylic acid?
The InChIKey is PASQKRZYMJMXDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO3S/c1-2-27-20-9-5-3-8-18(20)22(24-13-11-16(12-14-24)23(25)26)19-15-28-21-10-6-4-7-17(19)21/h3-10,15-16,22H,2,11-14H2,1H3,(H,25,26).
What are the key properties of 1-[1-benzothiophen-3-yl-(2-ethoxyphenyl)methyl]piperidine-4-carboxylic acid?
1-[1-benzothiophen-3-yl-(2-ethoxyphenyl)methyl]piperidine-4-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-3-yl-(2-ethoxyphenyl)methyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 3303222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).