(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl (E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoate

C17H11F3N2O4S — CID 24675087

IUPAC(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl (E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoate
SMILESO=C(/C=C/c1ccc(OC(F)(F)F)cc1)OCc1noc(-c2ccsc2)n1
InChIInChI=1S/C17H11F3N2O4S/c18-17(19,20)25-13-4-1-11(2-5-13)3-6-15(23)24-9-14-21-16(26-22-14)12-7-8-27-10-12/h1-8,10H,9H2/b6-3+
InChIKeyFLAUMJDUTPGBLF-ZZXKWVIFSA-N
MW396.35 g/mol
LogP4.45
Rot. Bonds6

About (5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl (E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoate

(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl (E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoate (PubChem CID 24675087) has the molecular formula C17H11F3N2O4S and a molecular weight of 396.35 g/mol. Its IUPAC name is (5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl (E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoate.

Molecular Properties

Compound Name(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl (E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoate
PubChem CID24675087
Molecular FormulaC17H11F3N2O4S
Molecular Weight396.35 g/mol
Exact Mass396.04
IUPAC Name(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl (E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoate
SMILESO=C(/C=C/c1ccc(OC(F)(F)F)cc1)OCc1noc(-c2ccsc2)n1
InChIInChI=1S/C17H11F3N2O4S/c18-17(19,20)25-13-4-1-11(2-5-13)3-6-15(23)24-9-14-21-16(26-22-14)12-7-8-27-10-12/h1-8,10H,9H2/b6-3+
InChIKeyFLAUMJDUTPGBLF-ZZXKWVIFSA-N
XLogP4.45
TPSA74.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.35
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl (E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoate?
The IUPAC name of (5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl (E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoate (CID 24675087) is (5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl (E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoate.
What is the SMILES notation for (5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl (E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoate?
The canonical SMILES for (5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl (E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoate is O=C(/C=C/c1ccc(OC(F)(F)F)cc1)OCc1noc(-c2ccsc2)n1.
What is the InChIKey of (5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl (E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoate?
The InChIKey is FLAUMJDUTPGBLF-ZZXKWVIFSA-N. The full InChI is InChI=1S/C17H11F3N2O4S/c18-17(19,20)25-13-4-1-11(2-5-13)3-6-15(23)24-9-14-21-16(26-22-14)12-7-8-27-10-12/h1-8,10H,9H2/b6-3+.
What are the key properties of (5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl (E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoate?
(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl (E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoate has a molecular weight of 396.35 g/mol, XLogP of 4.45, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl (E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoate is sourced from PubChem (CID 24675087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).