3-(1-benzothiophen-3-yl)-3-pyrrolidin-1-ylpropanoic acid

C15H17NO2S — CID 64528537

IUPAC3-(1-benzothiophen-3-yl)-3-pyrrolidin-1-ylpropanoic acid
SMILESO=C(O)CC(c1csc2ccccc12)N1CCCC1
InChIInChI=1S/C15H17NO2S/c17-15(18)9-13(16-7-3-4-8-16)12-10-19-14-6-2-1-5-11(12)14/h1-2,5-6,10,13H,3-4,7-9H2,(H,17,18)
InChIKeySPWGLBGCBIYUST-UHFFFAOYSA-N
MW275.37 g/mol
LogP3.51
Rot. Bonds4

About 3-(1-benzothiophen-3-yl)-3-pyrrolidin-1-ylpropanoic acid

3-(1-benzothiophen-3-yl)-3-pyrrolidin-1-ylpropanoic acid (PubChem CID 64528537) has the molecular formula C15H17NO2S and a molecular weight of 275.37 g/mol. Its IUPAC name is 3-(1-benzothiophen-3-yl)-3-pyrrolidin-1-ylpropanoic acid.

Molecular Properties

Compound Name3-(1-benzothiophen-3-yl)-3-pyrrolidin-1-ylpropanoic acid
PubChem CID64528537
Molecular FormulaC15H17NO2S
Molecular Weight275.37 g/mol
Exact Mass275.10
IUPAC Name3-(1-benzothiophen-3-yl)-3-pyrrolidin-1-ylpropanoic acid
SMILESO=C(O)CC(c1csc2ccccc12)N1CCCC1
InChIInChI=1S/C15H17NO2S/c17-15(18)9-13(16-7-3-4-8-16)12-10-19-14-6-2-1-5-11(12)14/h1-2,5-6,10,13H,3-4,7-9H2,(H,17,18)
InChIKeySPWGLBGCBIYUST-UHFFFAOYSA-N
XLogP3.51
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.37
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(1-benzothiophen-3-yl)-2-piperidin-1-ylethanol
CID 116860154
2-(azepan-1-yl)-2-(1-benzothiophen-3-yl)ethanamine
CID 55108750
(3S)-3-(1-benzothiophen-3-yl)-3-hydroxypropanoic acid
CID 94550405
3-(2-chlorophenyl)-3-piperidin-1-ylpropanoic acid
CID 64527224
1-[(1S)-1-(1-benzothiophen-3-yl)-3-methylbut-3-enyl]piperazine;dihydrochloride
CID 171277623
3-(2-ethylphenyl)-3-piperidin-1-ylpropanoic acid
CID 64526440
1-[(1S)-1-(1-benzothiophen-3-yl)-2-fluoroethyl]piperazine
CID 171290219
1-[(1S)-1-(1-benzothiophen-3-yl)-2-fluoroethyl]piperazine;dihydrochloride
CID 171290220
3-(2-ethoxyphenyl)-3-pyrrolidin-1-ylpropanoic acid
CID 64527940
1-[1-benzothiophen-3-yl(thiophen-2-yl)methyl]piperidine-4-carboxylic acid
CID 3514856
2-(1-benzothiophen-3-yl)-2-(4-carbamoylpiperidin-1-yl)acetic acid
CID 86286383
3-(2,6-difluorophenyl)-3-pyrrolidin-1-ylpropanoic acid
CID 64528925

Frequently Asked Questions

What is the IUPAC name of 3-(1-benzothiophen-3-yl)-3-pyrrolidin-1-ylpropanoic acid?
The IUPAC name of 3-(1-benzothiophen-3-yl)-3-pyrrolidin-1-ylpropanoic acid (CID 64528537) is 3-(1-benzothiophen-3-yl)-3-pyrrolidin-1-ylpropanoic acid.
What is the SMILES notation for 3-(1-benzothiophen-3-yl)-3-pyrrolidin-1-ylpropanoic acid?
The canonical SMILES for 3-(1-benzothiophen-3-yl)-3-pyrrolidin-1-ylpropanoic acid is O=C(O)CC(c1csc2ccccc12)N1CCCC1.
What is the InChIKey of 3-(1-benzothiophen-3-yl)-3-pyrrolidin-1-ylpropanoic acid?
The InChIKey is SPWGLBGCBIYUST-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO2S/c17-15(18)9-13(16-7-3-4-8-16)12-10-19-14-6-2-1-5-11(12)14/h1-2,5-6,10,13H,3-4,7-9H2,(H,17,18).
What are the key properties of 3-(1-benzothiophen-3-yl)-3-pyrrolidin-1-ylpropanoic acid?
3-(1-benzothiophen-3-yl)-3-pyrrolidin-1-ylpropanoic acid has a molecular weight of 275.37 g/mol, XLogP of 3.51, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzothiophen-3-yl)-3-pyrrolidin-1-ylpropanoic acid is sourced from PubChem (CID 64528537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).