(2S)-2-ethoxy-3-[4-[[3-methyl-5-[4-(1,3,4-oxadiazol-2-yl)phenyl]thiophen-2-yl]methoxy]phenyl]propanoic acid

C25H24N2O5S — CID 25008625

IUPAC(2S)-2-ethoxy-3-[4-[[3-methyl-5-[4-(1,3,4-oxadiazol-2-yl)phenyl]thiophen-2-yl]methoxy]phenyl]propanoic acid
SMILESCCO[C@@H](Cc1ccc(OCc2sc(-c3ccc(-c4nnco4)cc3)cc2C)cc1)C(=O)O
InChIInChI=1S/C25H24N2O5S/c1-3-30-21(25(28)29)13-17-4-10-20(11-5-17)31-14-23-16(2)12-22(33-23)18-6-8-19(9-7-18)24-27-26-15-32-24/h4-12,15,21H,3,13-14H2,1-2H3,(H,28,29)/t21-/m0/s1
InChIKeyUUMGKZKPLFYSHN-NRFANRHFSA-N
MW464.54 g/mol
LogP5.38
Rot. Bonds10

About (2S)-2-ethoxy-3-[4-[[3-methyl-5-[4-(1,3,4-oxadiazol-2-yl)phenyl]thiophen-2-yl]methoxy]phenyl]propanoic acid

(2S)-2-ethoxy-3-[4-[[3-methyl-5-[4-(1,3,4-oxadiazol-2-yl)phenyl]thiophen-2-yl]methoxy]phenyl]propanoic acid (PubChem CID 25008625) has the molecular formula C25H24N2O5S and a molecular weight of 464.54 g/mol. Its IUPAC name is (2S)-2-ethoxy-3-[4-[[3-methyl-5-[4-(1,3,4-oxadiazol-2-yl)phenyl]thiophen-2-yl]methoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-ethoxy-3-[4-[[3-methyl-5-[4-(1,3,4-oxadiazol-2-yl)phenyl]thiophen-2-yl]methoxy]phenyl]propanoic acid
PubChem CID25008625
Molecular FormulaC25H24N2O5S
Molecular Weight464.54 g/mol
Exact Mass464.14
IUPAC Name(2S)-2-ethoxy-3-[4-[[3-methyl-5-[4-(1,3,4-oxadiazol-2-yl)phenyl]thiophen-2-yl]methoxy]phenyl]propanoic acid
SMILESCCO[C@@H](Cc1ccc(OCc2sc(-c3ccc(-c4nnco4)cc3)cc2C)cc1)C(=O)O
InChIInChI=1S/C25H24N2O5S/c1-3-30-21(25(28)29)13-17-4-10-20(11-5-17)31-14-23-16(2)12-22(33-23)18-6-8-19(9-7-18)24-27-26-15-32-24/h4-12,15,21H,3,13-14H2,1-2H3,(H,28,29)/t21-/m0/s1
InChIKeyUUMGKZKPLFYSHN-NRFANRHFSA-N
XLogP5.38
TPSA94.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.54
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-[4-[[5-(4-acetylphenyl)-3-methylthiophen-2-yl]methoxy]phenyl]-2-ethoxypropanoic acid
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3-[4-[[5-(3,4-dimethoxyphenyl)-3-methylthiophen-2-yl]methoxy]phenyl]-2-ethoxypropanoic acid
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CID 25008282
2-ethoxy-3-[4-[[5-[4-[3-(methoxymethyl)-1,2-oxazol-5-yl]phenyl]-3-methylthiophen-2-yl]methoxy]phenyl]propanoic acid
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(2S)-2-ethoxy-3-[4-[[5-[4-[5-(hydroxymethyl)-1,2-oxazol-3-yl]phenyl]-3-methylthiophen-2-yl]methoxy]phenyl]propanoic acid
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CID 142693705
ethyl 2-ethoxy-3-[4-[[5-[4-[5-(hydroxymethyl)-1,2-oxazol-3-yl]phenyl]-3-methylthiophen-2-yl]methoxy]phenyl]propanoate
CID 68557446
ethyl (2S)-2-ethoxy-3-[4-[[3-methyl-5-[4-(1-methyl-6-oxo-4,5-dihydropyridazin-3-yl)phenyl]thiophen-2-yl]methoxy]phenyl]propanoate
CID 68557378
(2S)-3-[4-[[2-(5-chlorothiophen-2-yl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]-2-ethoxypropanoic acid
CID 68883232
2-ethoxy-3-[4-[4-[4-(3-ethoxy-2-hydroxy-3-oxopropyl)phenoxy]but-2-enoxy]phenyl]propanoic acid
CID 91044572
3-[4-[(E)-5-[3-[(E)-5-[4-(2-carboxy-2-ethoxyethyl)phenoxy]pent-3-en-1-ynyl]phenyl]pent-2-en-4-ynoxy]phenyl]-2-ethoxypropanoic acid
CID 21102408

Frequently Asked Questions

What is the IUPAC name of (2S)-2-ethoxy-3-[4-[[3-methyl-5-[4-(1,3,4-oxadiazol-2-yl)phenyl]thiophen-2-yl]methoxy]phenyl]propanoic acid?
The IUPAC name of (2S)-2-ethoxy-3-[4-[[3-methyl-5-[4-(1,3,4-oxadiazol-2-yl)phenyl]thiophen-2-yl]methoxy]phenyl]propanoic acid (CID 25008625) is (2S)-2-ethoxy-3-[4-[[3-methyl-5-[4-(1,3,4-oxadiazol-2-yl)phenyl]thiophen-2-yl]methoxy]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-ethoxy-3-[4-[[3-methyl-5-[4-(1,3,4-oxadiazol-2-yl)phenyl]thiophen-2-yl]methoxy]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-ethoxy-3-[4-[[3-methyl-5-[4-(1,3,4-oxadiazol-2-yl)phenyl]thiophen-2-yl]methoxy]phenyl]propanoic acid is CCO[C@@H](Cc1ccc(OCc2sc(-c3ccc(-c4nnco4)cc3)cc2C)cc1)C(=O)O.
What is the InChIKey of (2S)-2-ethoxy-3-[4-[[3-methyl-5-[4-(1,3,4-oxadiazol-2-yl)phenyl]thiophen-2-yl]methoxy]phenyl]propanoic acid?
The InChIKey is UUMGKZKPLFYSHN-NRFANRHFSA-N. The full InChI is InChI=1S/C25H24N2O5S/c1-3-30-21(25(28)29)13-17-4-10-20(11-5-17)31-14-23-16(2)12-22(33-23)18-6-8-19(9-7-18)24-27-26-15-32-24/h4-12,15,21H,3,13-14H2,1-2H3,(H,28,29)/t21-/m0/s1.
What are the key properties of (2S)-2-ethoxy-3-[4-[[3-methyl-5-[4-(1,3,4-oxadiazol-2-yl)phenyl]thiophen-2-yl]methoxy]phenyl]propanoic acid?
(2S)-2-ethoxy-3-[4-[[3-methyl-5-[4-(1,3,4-oxadiazol-2-yl)phenyl]thiophen-2-yl]methoxy]phenyl]propanoic acid has a molecular weight of 464.54 g/mol, XLogP of 5.38, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-ethoxy-3-[4-[[3-methyl-5-[4-(1,3,4-oxadiazol-2-yl)phenyl]thiophen-2-yl]methoxy]phenyl]propanoic acid is sourced from PubChem (CID 25008625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).