[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 3-(2-oxo-5-thiophen-2-yl-1,3,4-oxadiazol-3-yl)propanoate

C20H20N2O5S — CID 27091179

About [(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 3-(2-oxo-5-thiophen-2-yl-1,3,4-oxadiazol-3-yl)propanoate

[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 3-(2-oxo-5-thiophen-2-yl-1,3,4-oxadiazol-3-yl)propanoate (PubChem CID 27091179) has the molecular formula C20H20N2O5S and a molecular weight of 400.46 g/mol. Its IUPAC name is [(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 3-(2-oxo-5-thiophen-2-yl-1,3,4-oxadiazol-3-yl)propanoate.

Molecular Properties

• Compound Name: [(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 3-(2-oxo-5-thiophen-2-yl-1,3,4-oxadiazol-3-yl)propanoate
• PubChem CID: 27091179
• Molecular Formula: C20H20N2O5S
• Molecular Weight: 400.46 g/mol
• Exact Mass: 400.11
• IUPAC Name: [(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 3-(2-oxo-5-thiophen-2-yl-1,3,4-oxadiazol-3-yl)propanoate
• SMILES: Cc1ccc(C(=O)[C@H](C)OC(=O)CCn2nc(-c3cccs3)oc2=O)cc1C
• InChI: InChI=1S/C20H20N2O5S/c1-12-6-7-15(11-13(12)2)18(24)14(3)26-17(23)8-9-22-20(25)27-19(21-22)16-5-4-10-28-16/h4-7,10-11,14H,8-9H2,1-3H3/t14-/m0/s1
• InChIKey: ZPVLFGIUFIBVCD-AWEZNQCLSA-N
• XLogP: 3.39
• TPSA: 91.40 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	400.46
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 3-(2-oxo-5-thiophen-2-yl-1,3,4-oxadiazol-3-yl)propanoate?

The IUPAC name of [(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 3-(2-oxo-5-thiophen-2-yl-1,3,4-oxadiazol-3-yl)propanoate (CID 27091179) is [(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 3-(2-oxo-5-thiophen-2-yl-1,3,4-oxadiazol-3-yl)propanoate.

What is the SMILES notation for [(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 3-(2-oxo-5-thiophen-2-yl-1,3,4-oxadiazol-3-yl)propanoate?

The canonical SMILES for [(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 3-(2-oxo-5-thiophen-2-yl-1,3,4-oxadiazol-3-yl)propanoate is Cc1ccc(C(=O)[C@H](C)OC(=O)CCn2nc(-c3cccs3)oc2=O)cc1C.

What is the InChIKey of [(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 3-(2-oxo-5-thiophen-2-yl-1,3,4-oxadiazol-3-yl)propanoate?

The InChIKey is ZPVLFGIUFIBVCD-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H20N2O5S/c1-12-6-7-15(11-13(12)2)18(24)14(3)26-17(23)8-9-22-20(25)27-19(21-22)16-5-4-10-28-16/h4-7,10-11,14H,8-9H2,1-3H3/t14-/m0/s1.

What are the key properties of [(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 3-(2-oxo-5-thiophen-2-yl-1,3,4-oxadiazol-3-yl)propanoate?

[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 3-(2-oxo-5-thiophen-2-yl-1,3,4-oxadiazol-3-yl)propanoate has a molecular weight of 400.46 g/mol, XLogP of 3.39, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 3-(2-oxo-5-thiophen-2-yl-1,3,4-oxadiazol-3-yl)propanoate is sourced from PubChem (CID 27091179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).