[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-(5-chlorothiophen-2-yl)-4-oxobutanoate

C17H12ClFN2O4S — CID 4850147

IUPAC[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-(5-chlorothiophen-2-yl)-4-oxobutanoate
SMILESO=C(CCC(=O)c1ccc(Cl)s1)OCc1nnc(-c2ccc(F)cc2)o1
InChIInChI=1S/C17H12ClFN2O4S/c18-14-7-6-13(26-14)12(22)5-8-16(23)24-9-15-20-21-17(25-15)10-1-3-11(19)4-2-10/h1-4,6-7H,5,8-9H2
InChIKeyVGOCZLCIEMYOGV-UHFFFAOYSA-N
MW394.81 g/mol
LogP4.30
Rot. Bonds7

About [5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-(5-chlorothiophen-2-yl)-4-oxobutanoate

[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-(5-chlorothiophen-2-yl)-4-oxobutanoate (PubChem CID 4850147) has the molecular formula C17H12ClFN2O4S and a molecular weight of 394.81 g/mol. Its IUPAC name is [5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-(5-chlorothiophen-2-yl)-4-oxobutanoate.

Molecular Properties

Compound Name[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-(5-chlorothiophen-2-yl)-4-oxobutanoate
PubChem CID4850147
Molecular FormulaC17H12ClFN2O4S
Molecular Weight394.81 g/mol
Exact Mass394.02
IUPAC Name[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-(5-chlorothiophen-2-yl)-4-oxobutanoate
SMILESO=C(CCC(=O)c1ccc(Cl)s1)OCc1nnc(-c2ccc(F)cc2)o1
InChIInChI=1S/C17H12ClFN2O4S/c18-14-7-6-13(26-14)12(22)5-8-16(23)24-9-15-20-21-17(25-15)10-1-3-11(19)4-2-10/h1-4,6-7H,5,8-9H2
InChIKeyVGOCZLCIEMYOGV-UHFFFAOYSA-N
XLogP4.30
TPSA82.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.81
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-(5-chlorothiophen-2-yl)-4-oxobutanoate?
The IUPAC name of [5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-(5-chlorothiophen-2-yl)-4-oxobutanoate (CID 4850147) is [5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-(5-chlorothiophen-2-yl)-4-oxobutanoate.
What is the SMILES notation for [5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-(5-chlorothiophen-2-yl)-4-oxobutanoate?
The canonical SMILES for [5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-(5-chlorothiophen-2-yl)-4-oxobutanoate is O=C(CCC(=O)c1ccc(Cl)s1)OCc1nnc(-c2ccc(F)cc2)o1.
What is the InChIKey of [5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-(5-chlorothiophen-2-yl)-4-oxobutanoate?
The InChIKey is VGOCZLCIEMYOGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClFN2O4S/c18-14-7-6-13(26-14)12(22)5-8-16(23)24-9-15-20-21-17(25-15)10-1-3-11(19)4-2-10/h1-4,6-7H,5,8-9H2.
What are the key properties of [5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-(5-chlorothiophen-2-yl)-4-oxobutanoate?
[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-(5-chlorothiophen-2-yl)-4-oxobutanoate has a molecular weight of 394.81 g/mol, XLogP of 4.30, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-(5-chlorothiophen-2-yl)-4-oxobutanoate is sourced from PubChem (CID 4850147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).