(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl (2S)-2-(4-cyanophenoxy)propanoate

C17H13N3O4S — CID 8857153

IUPAC(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl (2S)-2-(4-cyanophenoxy)propanoate
SMILESC[C@H](Oc1ccc(C#N)cc1)C(=O)OCc1nc(-c2ccsc2)no1
InChIInChI=1S/C17H13N3O4S/c1-11(23-14-4-2-12(8-18)3-5-14)17(21)22-9-15-19-16(20-24-15)13-6-7-25-10-13/h2-7,10-11H,9H2,1H3/t11-/m0/s1
InChIKeyZXTZCKBUWGESEP-NSHDSACASA-N
MW355.38 g/mol
LogP3.18
Rot. Bonds6

About (3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl (2S)-2-(4-cyanophenoxy)propanoate

(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl (2S)-2-(4-cyanophenoxy)propanoate (PubChem CID 8857153) has the molecular formula C17H13N3O4S and a molecular weight of 355.38 g/mol. Its IUPAC name is (3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl (2S)-2-(4-cyanophenoxy)propanoate.

Molecular Properties

Compound Name(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl (2S)-2-(4-cyanophenoxy)propanoate
PubChem CID8857153
Molecular FormulaC17H13N3O4S
Molecular Weight355.38 g/mol
Exact Mass355.06
IUPAC Name(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl (2S)-2-(4-cyanophenoxy)propanoate
SMILESC[C@H](Oc1ccc(C#N)cc1)C(=O)OCc1nc(-c2ccsc2)no1
InChIInChI=1S/C17H13N3O4S/c1-11(23-14-4-2-12(8-18)3-5-14)17(21)22-9-15-19-16(20-24-15)13-6-7-25-10-13/h2-7,10-11H,9H2,1H3/t11-/m0/s1
InChIKeyZXTZCKBUWGESEP-NSHDSACASA-N
XLogP3.18
TPSA98.24 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.38
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl (2S)-2-(4-cyanophenoxy)propanoate with MolForge

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Related Compounds

[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl (2S)-2-(4-cyanophenoxy)propanoate
CID 9487222
[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(4-cyanophenoxy)acetate
CID 8521349
(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 8564467
(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate
CID 8636716
3-methoxy-4-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methoxy]benzonitrile
CID 8978525
[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl (2R)-2-(4-cyanophenoxy)propanoate
CID 7984266
4-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methoxy]aniline
CID 54908982
(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-iodobenzoate
CID 26735067
(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-(oxolan-2-ylmethoxy)benzoate
CID 18091511
(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 3,5-dichlorobenzoate
CID 26764804
(4-methylphenyl)methyl (2S)-2-(4-cyanophenoxy)propanoate
CID 7978180
4-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methoxy]benzaldehyde
CID 32758594

Frequently Asked Questions

What is the IUPAC name of (3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl (2S)-2-(4-cyanophenoxy)propanoate?
The IUPAC name of (3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl (2S)-2-(4-cyanophenoxy)propanoate (CID 8857153) is (3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl (2S)-2-(4-cyanophenoxy)propanoate.
What is the SMILES notation for (3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl (2S)-2-(4-cyanophenoxy)propanoate?
The canonical SMILES for (3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl (2S)-2-(4-cyanophenoxy)propanoate is C[C@H](Oc1ccc(C#N)cc1)C(=O)OCc1nc(-c2ccsc2)no1.
What is the InChIKey of (3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl (2S)-2-(4-cyanophenoxy)propanoate?
The InChIKey is ZXTZCKBUWGESEP-NSHDSACASA-N. The full InChI is InChI=1S/C17H13N3O4S/c1-11(23-14-4-2-12(8-18)3-5-14)17(21)22-9-15-19-16(20-24-15)13-6-7-25-10-13/h2-7,10-11H,9H2,1H3/t11-/m0/s1.
What are the key properties of (3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl (2S)-2-(4-cyanophenoxy)propanoate?
(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl (2S)-2-(4-cyanophenoxy)propanoate has a molecular weight of 355.38 g/mol, XLogP of 3.18, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl (2S)-2-(4-cyanophenoxy)propanoate is sourced from PubChem (CID 8857153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).