(4S)-4-(2-methylphenyl)-4-[2-(1,2,4-oxadiazol-3-yl)-5-(thiophen-3-ylmethoxy)phenoxy]butanoic acid

C24H22N2O5S — CID 70226668

IUPAC(4S)-4-(2-methylphenyl)-4-[2-(1,2,4-oxadiazol-3-yl)-5-(thiophen-3-ylmethoxy)phenoxy]butanoic acid
SMILESCc1ccccc1[C@H](CCC(=O)O)Oc1cc(OCc2ccsc2)ccc1-c1ncon1
InChIInChI=1S/C24H22N2O5S/c1-16-4-2-3-5-19(16)21(8-9-23(27)28)31-22-12-18(29-13-17-10-11-32-14-17)6-7-20(22)24-25-15-30-26-24/h2-7,10-12,14-15,21H,8-9,13H2,1H3,(H,27,28)/t21-/m0/s1
InChIKeyZZSKZFRMFKYSCQ-NRFANRHFSA-N
MW450.52 g/mol
LogP5.67
Rot. Bonds10

About (4S)-4-(2-methylphenyl)-4-[2-(1,2,4-oxadiazol-3-yl)-5-(thiophen-3-ylmethoxy)phenoxy]butanoic acid

(4S)-4-(2-methylphenyl)-4-[2-(1,2,4-oxadiazol-3-yl)-5-(thiophen-3-ylmethoxy)phenoxy]butanoic acid (PubChem CID 70226668) has the molecular formula C24H22N2O5S and a molecular weight of 450.52 g/mol. Its IUPAC name is (4S)-4-(2-methylphenyl)-4-[2-(1,2,4-oxadiazol-3-yl)-5-(thiophen-3-ylmethoxy)phenoxy]butanoic acid.

Molecular Properties

Compound Name(4S)-4-(2-methylphenyl)-4-[2-(1,2,4-oxadiazol-3-yl)-5-(thiophen-3-ylmethoxy)phenoxy]butanoic acid
PubChem CID70226668
Molecular FormulaC24H22N2O5S
Molecular Weight450.52 g/mol
Exact Mass450.12
IUPAC Name(4S)-4-(2-methylphenyl)-4-[2-(1,2,4-oxadiazol-3-yl)-5-(thiophen-3-ylmethoxy)phenoxy]butanoic acid
SMILESCc1ccccc1[C@H](CCC(=O)O)Oc1cc(OCc2ccsc2)ccc1-c1ncon1
InChIInChI=1S/C24H22N2O5S/c1-16-4-2-3-5-19(16)21(8-9-23(27)28)31-22-12-18(29-13-17-10-11-32-14-17)6-7-20(22)24-25-15-30-26-24/h2-7,10-12,14-15,21H,8-9,13H2,1H3,(H,27,28)/t21-/m0/s1
InChIKeyZZSKZFRMFKYSCQ-NRFANRHFSA-N
XLogP5.67
TPSA94.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.52
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (4S)-4-(2-methylphenyl)-4-[2-(1,2,4-oxadiazol-3-yl)-5-(thiophen-3-ylmethoxy)phenoxy]butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(2-methylphenyl)-4-[2-(1,2,4-oxadiazol-3-yl)-5-(thiophen-3-ylmethoxy)phenoxy]butanoic acid?
The IUPAC name of (4S)-4-(2-methylphenyl)-4-[2-(1,2,4-oxadiazol-3-yl)-5-(thiophen-3-ylmethoxy)phenoxy]butanoic acid (CID 70226668) is (4S)-4-(2-methylphenyl)-4-[2-(1,2,4-oxadiazol-3-yl)-5-(thiophen-3-ylmethoxy)phenoxy]butanoic acid.
What is the SMILES notation for (4S)-4-(2-methylphenyl)-4-[2-(1,2,4-oxadiazol-3-yl)-5-(thiophen-3-ylmethoxy)phenoxy]butanoic acid?
The canonical SMILES for (4S)-4-(2-methylphenyl)-4-[2-(1,2,4-oxadiazol-3-yl)-5-(thiophen-3-ylmethoxy)phenoxy]butanoic acid is Cc1ccccc1[C@H](CCC(=O)O)Oc1cc(OCc2ccsc2)ccc1-c1ncon1.
What is the InChIKey of (4S)-4-(2-methylphenyl)-4-[2-(1,2,4-oxadiazol-3-yl)-5-(thiophen-3-ylmethoxy)phenoxy]butanoic acid?
The InChIKey is ZZSKZFRMFKYSCQ-NRFANRHFSA-N. The full InChI is InChI=1S/C24H22N2O5S/c1-16-4-2-3-5-19(16)21(8-9-23(27)28)31-22-12-18(29-13-17-10-11-32-14-17)6-7-20(22)24-25-15-30-26-24/h2-7,10-12,14-15,21H,8-9,13H2,1H3,(H,27,28)/t21-/m0/s1.
What are the key properties of (4S)-4-(2-methylphenyl)-4-[2-(1,2,4-oxadiazol-3-yl)-5-(thiophen-3-ylmethoxy)phenoxy]butanoic acid?
(4S)-4-(2-methylphenyl)-4-[2-(1,2,4-oxadiazol-3-yl)-5-(thiophen-3-ylmethoxy)phenoxy]butanoic acid has a molecular weight of 450.52 g/mol, XLogP of 5.67, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(2-methylphenyl)-4-[2-(1,2,4-oxadiazol-3-yl)-5-(thiophen-3-ylmethoxy)phenoxy]butanoic acid is sourced from PubChem (CID 70226668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).