(E)-3-(4-ethoxy-3-methoxyphenyl)-2-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)prop-2-enenitrile

C18H15N3O3S — CID 9212650

IUPAC(E)-3-(4-ethoxy-3-methoxyphenyl)-2-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)prop-2-enenitrile
SMILESCCOc1ccc(/C=C(\C#N)c2nc(-c3cccs3)no2)cc1OC
InChIInChI=1S/C18H15N3O3S/c1-3-23-14-7-6-12(10-15(14)22-2)9-13(11-19)18-20-17(21-24-18)16-5-4-8-25-16/h4-10H,3H2,1-2H3/b13-9+
InChIKeyCJAWOBPINAMKOI-UKTHLTGXSA-N
MW353.40 g/mol
LogP4.27
Rot. Bonds6

About (E)-3-(4-ethoxy-3-methoxyphenyl)-2-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)prop-2-enenitrile

(E)-3-(4-ethoxy-3-methoxyphenyl)-2-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)prop-2-enenitrile (PubChem CID 9212650) has the molecular formula C18H15N3O3S and a molecular weight of 353.40 g/mol. Its IUPAC name is (E)-3-(4-ethoxy-3-methoxyphenyl)-2-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(4-ethoxy-3-methoxyphenyl)-2-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)prop-2-enenitrile
PubChem CID9212650
Molecular FormulaC18H15N3O3S
Molecular Weight353.40 g/mol
Exact Mass353.08
IUPAC Name(E)-3-(4-ethoxy-3-methoxyphenyl)-2-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)prop-2-enenitrile
SMILESCCOc1ccc(/C=C(\C#N)c2nc(-c3cccs3)no2)cc1OC
InChIInChI=1S/C18H15N3O3S/c1-3-23-14-7-6-12(10-15(14)22-2)9-13(11-19)18-20-17(21-24-18)16-5-4-8-25-16/h4-10H,3H2,1-2H3/b13-9+
InChIKeyCJAWOBPINAMKOI-UKTHLTGXSA-N
XLogP4.27
TPSA81.17 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.40
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Analyze (E)-3-(4-ethoxy-3-methoxyphenyl)-2-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)prop-2-enenitrile with MolForge

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

Launch Full Analysis

Related Compounds

(E)-3-(3,4-dimethoxyphenyl)-2-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)prop-2-enenitrile
CID 9212599
2-[4-[(Z)-2-chloro-2-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)ethenyl]-2-methoxyphenoxy]acetonitrile
CID 9037579
(E)-2-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)-3-(2,4,5-trimethoxyphenyl)prop-2-enenitrile
CID 9212728
(E)-3-(4-hydroxyphenyl)-2-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)prop-2-enenitrile
CID 135577056
(Z)-3-(3-ethoxy-4-methoxyphenyl)-2-(4-thiophen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 112538626
(E)-3-(4-hydroxy-3,5-dimethylphenyl)-2-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)prop-2-enenitrile
CID 135577077
5-[(Z)-1-chloro-2-(4-ethoxyphenyl)ethenyl]-3-thiophen-2-yl-1,2,4-oxadiazole
CID 9037538
(E)-3-(4-chloro-3-nitrophenyl)-2-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)prop-2-enenitrile
CID 9212710
(Z)-3-(4-ethoxy-3-methoxyphenyl)-2-(4-methylphenyl)prop-2-enenitrile
CID 954721
(E)-2-(1H-benzimidazol-2-yl)-3-[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]prop-2-enenitrile
CID 21231282
N-[2-[(3,4-diethoxybenzoyl)amino]ethyl]-3-thiophen-2-yl-1,2,4-oxadiazole-5-carboxamide
CID 16764750
(E)-3-(3-butoxy-4-methoxyphenyl)-2-(4-thiophen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 18864240

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-ethoxy-3-methoxyphenyl)-2-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)prop-2-enenitrile?
The IUPAC name of (E)-3-(4-ethoxy-3-methoxyphenyl)-2-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)prop-2-enenitrile (CID 9212650) is (E)-3-(4-ethoxy-3-methoxyphenyl)-2-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-(4-ethoxy-3-methoxyphenyl)-2-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)prop-2-enenitrile?
The canonical SMILES for (E)-3-(4-ethoxy-3-methoxyphenyl)-2-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)prop-2-enenitrile is CCOc1ccc(/C=C(\C#N)c2nc(-c3cccs3)no2)cc1OC.
What is the InChIKey of (E)-3-(4-ethoxy-3-methoxyphenyl)-2-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)prop-2-enenitrile?
The InChIKey is CJAWOBPINAMKOI-UKTHLTGXSA-N. The full InChI is InChI=1S/C18H15N3O3S/c1-3-23-14-7-6-12(10-15(14)22-2)9-13(11-19)18-20-17(21-24-18)16-5-4-8-25-16/h4-10H,3H2,1-2H3/b13-9+.
What are the key properties of (E)-3-(4-ethoxy-3-methoxyphenyl)-2-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)prop-2-enenitrile?
(E)-3-(4-ethoxy-3-methoxyphenyl)-2-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)prop-2-enenitrile has a molecular weight of 353.40 g/mol, XLogP of 4.27, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-ethoxy-3-methoxyphenyl)-2-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)prop-2-enenitrile is sourced from PubChem (CID 9212650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).