2-[1-(4-phenyl-4-thiophen-2-ylbut-3-enyl)pyrrolidin-3-yl]acetic acid

C20H23NO2S — CID 70477256

IUPAC2-[1-(4-phenyl-4-thiophen-2-ylbut-3-enyl)pyrrolidin-3-yl]acetic acid
SMILESO=C(O)CC1CCN(CCC=C(c2ccccc2)c2cccs2)C1
InChIInChI=1S/C20H23NO2S/c22-20(23)14-16-10-12-21(15-16)11-4-8-18(19-9-5-13-24-19)17-6-2-1-3-7-17/h1-3,5-9,13,16H,4,10-12,14-15H2,(H,22,23)
InChIKeyZHGUOPKDAQAUCF-UHFFFAOYSA-N
MW341.48 g/mol
LogP4.37
Rot. Bonds7

About 2-[1-(4-phenyl-4-thiophen-2-ylbut-3-enyl)pyrrolidin-3-yl]acetic acid

2-[1-(4-phenyl-4-thiophen-2-ylbut-3-enyl)pyrrolidin-3-yl]acetic acid (PubChem CID 70477256) has the molecular formula C20H23NO2S and a molecular weight of 341.48 g/mol. Its IUPAC name is 2-[1-(4-phenyl-4-thiophen-2-ylbut-3-enyl)pyrrolidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(4-phenyl-4-thiophen-2-ylbut-3-enyl)pyrrolidin-3-yl]acetic acid
PubChem CID70477256
Molecular FormulaC20H23NO2S
Molecular Weight341.48 g/mol
Exact Mass341.14
IUPAC Name2-[1-(4-phenyl-4-thiophen-2-ylbut-3-enyl)pyrrolidin-3-yl]acetic acid
SMILESO=C(O)CC1CCN(CCC=C(c2ccccc2)c2cccs2)C1
InChIInChI=1S/C20H23NO2S/c22-20(23)14-16-10-12-21(15-16)11-4-8-18(19-9-5-13-24-19)17-6-2-1-3-7-17/h1-3,5-9,13,16H,4,10-12,14-15H2,(H,22,23)
InChIKeyZHGUOPKDAQAUCF-UHFFFAOYSA-N
XLogP4.37
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.48
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-phenyl-4-thiophen-2-ylbut-3-enyl)pyrrolidin-3-yl]acetic acid?
The IUPAC name of 2-[1-(4-phenyl-4-thiophen-2-ylbut-3-enyl)pyrrolidin-3-yl]acetic acid (CID 70477256) is 2-[1-(4-phenyl-4-thiophen-2-ylbut-3-enyl)pyrrolidin-3-yl]acetic acid.
What is the SMILES notation for 2-[1-(4-phenyl-4-thiophen-2-ylbut-3-enyl)pyrrolidin-3-yl]acetic acid?
The canonical SMILES for 2-[1-(4-phenyl-4-thiophen-2-ylbut-3-enyl)pyrrolidin-3-yl]acetic acid is O=C(O)CC1CCN(CCC=C(c2ccccc2)c2cccs2)C1.
What is the InChIKey of 2-[1-(4-phenyl-4-thiophen-2-ylbut-3-enyl)pyrrolidin-3-yl]acetic acid?
The InChIKey is ZHGUOPKDAQAUCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO2S/c22-20(23)14-16-10-12-21(15-16)11-4-8-18(19-9-5-13-24-19)17-6-2-1-3-7-17/h1-3,5-9,13,16H,4,10-12,14-15H2,(H,22,23).
What are the key properties of 2-[1-(4-phenyl-4-thiophen-2-ylbut-3-enyl)pyrrolidin-3-yl]acetic acid?
2-[1-(4-phenyl-4-thiophen-2-ylbut-3-enyl)pyrrolidin-3-yl]acetic acid has a molecular weight of 341.48 g/mol, XLogP of 4.37, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-phenyl-4-thiophen-2-ylbut-3-enyl)pyrrolidin-3-yl]acetic acid is sourced from PubChem (CID 70477256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).