(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 4-oxo-4-thiophen-2-ylbutanoate

C17H14N2O4S — CID 2080380

IUPAC(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 4-oxo-4-thiophen-2-ylbutanoate
SMILESO=C(CCC(=O)c1cccs1)OCc1nnc(-c2ccccc2)o1
InChIInChI=1S/C17H14N2O4S/c20-13(14-7-4-10-24-14)8-9-16(21)22-11-15-18-19-17(23-15)12-5-2-1-3-6-12/h1-7,10H,8-9,11H2
InChIKeyDIRXJRZOEHEPMT-UHFFFAOYSA-N
MW342.38 g/mol
LogP3.50
Rot. Bonds7

About (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 4-oxo-4-thiophen-2-ylbutanoate

(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 4-oxo-4-thiophen-2-ylbutanoate (PubChem CID 2080380) has the molecular formula C17H14N2O4S and a molecular weight of 342.38 g/mol. Its IUPAC name is (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 4-oxo-4-thiophen-2-ylbutanoate.

Molecular Properties

Compound Name(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 4-oxo-4-thiophen-2-ylbutanoate
PubChem CID2080380
Molecular FormulaC17H14N2O4S
Molecular Weight342.38 g/mol
Exact Mass342.07
IUPAC Name(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 4-oxo-4-thiophen-2-ylbutanoate
SMILESO=C(CCC(=O)c1cccs1)OCc1nnc(-c2ccccc2)o1
InChIInChI=1S/C17H14N2O4S/c20-13(14-7-4-10-24-14)8-9-16(21)22-11-15-18-19-17(23-15)12-5-2-1-3-6-12/h1-7,10H,8-9,11H2
InChIKeyDIRXJRZOEHEPMT-UHFFFAOYSA-N
XLogP3.50
TPSA82.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.38
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 4-oxo-4-thiophen-2-ylbutanoate?
The IUPAC name of (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 4-oxo-4-thiophen-2-ylbutanoate (CID 2080380) is (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 4-oxo-4-thiophen-2-ylbutanoate.
What is the SMILES notation for (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 4-oxo-4-thiophen-2-ylbutanoate?
The canonical SMILES for (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 4-oxo-4-thiophen-2-ylbutanoate is O=C(CCC(=O)c1cccs1)OCc1nnc(-c2ccccc2)o1.
What is the InChIKey of (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 4-oxo-4-thiophen-2-ylbutanoate?
The InChIKey is DIRXJRZOEHEPMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O4S/c20-13(14-7-4-10-24-14)8-9-16(21)22-11-15-18-19-17(23-15)12-5-2-1-3-6-12/h1-7,10H,8-9,11H2.
What are the key properties of (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 4-oxo-4-thiophen-2-ylbutanoate?
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 4-oxo-4-thiophen-2-ylbutanoate has a molecular weight of 342.38 g/mol, XLogP of 3.50, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 4-oxo-4-thiophen-2-ylbutanoate is sourced from PubChem (CID 2080380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).