3-[[3-(1-benzothiophen-3-ylmethyl)piperidin-1-yl]methyl]benzoic acid

C22H23NO2S — CID 122032951

IUPAC3-[[3-(1-benzothiophen-3-ylmethyl)piperidin-1-yl]methyl]benzoic acid
SMILESO=C(O)c1cccc(CN2CCCC(Cc3csc4ccccc34)C2)c1
InChIInChI=1S/C22H23NO2S/c24-22(25)18-7-3-5-16(11-18)13-23-10-4-6-17(14-23)12-19-15-26-21-9-2-1-8-20(19)21/h1-3,5,7-9,11,15,17H,4,6,10,12-14H2,(H,24,25)
InChIKeyPVLBKJSKEYQWEV-UHFFFAOYSA-N
MW365.50 g/mol
LogP5.05
Rot. Bonds5

About 3-[[3-(1-benzothiophen-3-ylmethyl)piperidin-1-yl]methyl]benzoic acid

3-[[3-(1-benzothiophen-3-ylmethyl)piperidin-1-yl]methyl]benzoic acid (PubChem CID 122032951) has the molecular formula C22H23NO2S and a molecular weight of 365.50 g/mol. Its IUPAC name is 3-[[3-(1-benzothiophen-3-ylmethyl)piperidin-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[3-(1-benzothiophen-3-ylmethyl)piperidin-1-yl]methyl]benzoic acid
PubChem CID122032951
Molecular FormulaC22H23NO2S
Molecular Weight365.50 g/mol
Exact Mass365.14
IUPAC Name3-[[3-(1-benzothiophen-3-ylmethyl)piperidin-1-yl]methyl]benzoic acid
SMILESO=C(O)c1cccc(CN2CCCC(Cc3csc4ccccc34)C2)c1
InChIInChI=1S/C22H23NO2S/c24-22(25)18-7-3-5-16(11-18)13-23-10-4-6-17(14-23)12-19-15-26-21-9-2-1-8-20(19)21/h1-3,5,7-9,11,15,17H,4,6,10,12-14H2,(H,24,25)
InChIKeyPVLBKJSKEYQWEV-UHFFFAOYSA-N
XLogP5.05
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.50
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[1-(1-benzothiophen-3-ylmethyl)piperidin-3-yl]acetic acid
CID 63738099
3-[[3-(1H-pyrazol-5-ylmethyl)piperidin-1-yl]methyl]benzoic acid
CID 110106382
5-[[3-(1-benzothiophen-3-ylmethyl)piperidin-1-yl]methyl]-2-(1-methylpyrazol-4-yl)pyrimidine
CID 166220998
3-[[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methylamino]methyl]benzoic acid
CID 122030782
3-[[3-(1H-indazol-5-ylmethyl)piperidin-1-yl]methyl]benzoic acid
CID 158919158
3-(pyrrolidin-1-ylmethyl)benzoic acid
CID 16775864
3-[[3-(4-methyl-1,3-thiazol-2-yl)piperidin-1-yl]methyl]benzoic acid
CID 122028920
N-[[1-[(3-acetylphenyl)methyl]piperidin-3-yl]methyl]thiophene-2-carboxamide
CID 45228883
3-[[(3S)-3-(phenylsulfamoyl)piperidin-1-yl]methyl]benzoic acid
CID 164638668
3-[[1-[(3-cyanophenyl)methyl]pyrrolidin-3-yl]methyl]benzoic acid
CID 56884257
3-(azepan-1-ylmethyl)benzoic acid;hydrochloride
CID 138113123
methyl 3-[[3-(isoquinolin-5-ylmethyl)piperidin-1-yl]methyl]benzoate
CID 158081850

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(1-benzothiophen-3-ylmethyl)piperidin-1-yl]methyl]benzoic acid?
The IUPAC name of 3-[[3-(1-benzothiophen-3-ylmethyl)piperidin-1-yl]methyl]benzoic acid (CID 122032951) is 3-[[3-(1-benzothiophen-3-ylmethyl)piperidin-1-yl]methyl]benzoic acid.
What is the SMILES notation for 3-[[3-(1-benzothiophen-3-ylmethyl)piperidin-1-yl]methyl]benzoic acid?
The canonical SMILES for 3-[[3-(1-benzothiophen-3-ylmethyl)piperidin-1-yl]methyl]benzoic acid is O=C(O)c1cccc(CN2CCCC(Cc3csc4ccccc34)C2)c1.
What is the InChIKey of 3-[[3-(1-benzothiophen-3-ylmethyl)piperidin-1-yl]methyl]benzoic acid?
The InChIKey is PVLBKJSKEYQWEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO2S/c24-22(25)18-7-3-5-16(11-18)13-23-10-4-6-17(14-23)12-19-15-26-21-9-2-1-8-20(19)21/h1-3,5,7-9,11,15,17H,4,6,10,12-14H2,(H,24,25).
What are the key properties of 3-[[3-(1-benzothiophen-3-ylmethyl)piperidin-1-yl]methyl]benzoic acid?
3-[[3-(1-benzothiophen-3-ylmethyl)piperidin-1-yl]methyl]benzoic acid has a molecular weight of 365.50 g/mol, XLogP of 5.05, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(1-benzothiophen-3-ylmethyl)piperidin-1-yl]methyl]benzoic acid is sourced from PubChem (CID 122032951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).