(2S)-3-phenyl-2-(4-thiophen-2-ylphenoxy)propanoic acid

C19H16O3S — CID 11438721

IUPAC(2S)-3-phenyl-2-(4-thiophen-2-ylphenoxy)propanoic acid
SMILESO=C(O)[C@H](Cc1ccccc1)Oc1ccc(-c2cccs2)cc1
InChIInChI=1S/C19H16O3S/c20-19(21)17(13-14-5-2-1-3-6-14)22-16-10-8-15(9-11-16)18-7-4-12-23-18/h1-12,17H,13H2,(H,20,21)/t17-/m0/s1
InChIKeyYKJSCTKQOKFGSG-KRWDZBQOSA-N
MW324.40 g/mol
LogP4.49
Rot. Bonds6

About (2S)-3-phenyl-2-(4-thiophen-2-ylphenoxy)propanoic acid

(2S)-3-phenyl-2-(4-thiophen-2-ylphenoxy)propanoic acid (PubChem CID 11438721) has the molecular formula C19H16O3S and a molecular weight of 324.40 g/mol. Its IUPAC name is (2S)-3-phenyl-2-(4-thiophen-2-ylphenoxy)propanoic acid.

Molecular Properties

Compound Name(2S)-3-phenyl-2-(4-thiophen-2-ylphenoxy)propanoic acid
PubChem CID11438721
Molecular FormulaC19H16O3S
Molecular Weight324.40 g/mol
Exact Mass324.08
IUPAC Name(2S)-3-phenyl-2-(4-thiophen-2-ylphenoxy)propanoic acid
SMILESO=C(O)[C@H](Cc1ccccc1)Oc1ccc(-c2cccs2)cc1
InChIInChI=1S/C19H16O3S/c20-19(21)17(13-14-5-2-1-3-6-14)22-16-10-8-15(9-11-16)18-7-4-12-23-18/h1-12,17H,13H2,(H,20,21)/t17-/m0/s1
InChIKeyYKJSCTKQOKFGSG-KRWDZBQOSA-N
XLogP4.49
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.40
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-phenyl-2-(4-thiophen-2-ylphenoxy)propanoic acid?
The IUPAC name of (2S)-3-phenyl-2-(4-thiophen-2-ylphenoxy)propanoic acid (CID 11438721) is (2S)-3-phenyl-2-(4-thiophen-2-ylphenoxy)propanoic acid.
What is the SMILES notation for (2S)-3-phenyl-2-(4-thiophen-2-ylphenoxy)propanoic acid?
The canonical SMILES for (2S)-3-phenyl-2-(4-thiophen-2-ylphenoxy)propanoic acid is O=C(O)[C@H](Cc1ccccc1)Oc1ccc(-c2cccs2)cc1.
What is the InChIKey of (2S)-3-phenyl-2-(4-thiophen-2-ylphenoxy)propanoic acid?
The InChIKey is YKJSCTKQOKFGSG-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H16O3S/c20-19(21)17(13-14-5-2-1-3-6-14)22-16-10-8-15(9-11-16)18-7-4-12-23-18/h1-12,17H,13H2,(H,20,21)/t17-/m0/s1.
What are the key properties of (2S)-3-phenyl-2-(4-thiophen-2-ylphenoxy)propanoic acid?
(2S)-3-phenyl-2-(4-thiophen-2-ylphenoxy)propanoic acid has a molecular weight of 324.40 g/mol, XLogP of 4.49, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-phenyl-2-(4-thiophen-2-ylphenoxy)propanoic acid is sourced from PubChem (CID 11438721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).