(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 3,5-dichlorobenzoate

C14H8Cl2N2O3S — CID 26764804

IUPAC(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 3,5-dichlorobenzoate
SMILESO=C(OCc1nc(-c2ccsc2)no1)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C14H8Cl2N2O3S/c15-10-3-9(4-11(16)5-10)14(19)20-6-12-17-13(18-21-12)8-1-2-22-7-8/h1-5,7H,6H2
InChIKeyLYCYYCJIUBAGAD-UHFFFAOYSA-N
MW355.20 g/mol
LogP4.46
Rot. Bonds4

About (3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 3,5-dichlorobenzoate

(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 3,5-dichlorobenzoate (PubChem CID 26764804) has the molecular formula C14H8Cl2N2O3S and a molecular weight of 355.20 g/mol. Its IUPAC name is (3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 3,5-dichlorobenzoate.

Molecular Properties

Compound Name(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 3,5-dichlorobenzoate
PubChem CID26764804
Molecular FormulaC14H8Cl2N2O3S
Molecular Weight355.20 g/mol
Exact Mass353.96
IUPAC Name(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 3,5-dichlorobenzoate
SMILESO=C(OCc1nc(-c2ccsc2)no1)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C14H8Cl2N2O3S/c15-10-3-9(4-11(16)5-10)14(19)20-6-12-17-13(18-21-12)8-1-2-22-7-8/h1-5,7H,6H2
InChIKeyLYCYYCJIUBAGAD-UHFFFAOYSA-N
XLogP4.46
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.20
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(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 5-bromo-2-chlorobenzoate
CID 26753572
(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 5-bromopyridine-3-carboxylate
CID 26763453
(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 2,4-dihydroxybenzoate
CID 8952733
(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-(1,3-oxazol-5-yl)benzoate
CID 55835338
(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-(1,3-dioxoisoindol-2-yl)benzoate
CID 27304352
(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 2-thiophen-2-yl-1,3-thiazole-4-carboxylate
CID 8977238
(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 4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate
CID 18276017
(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 2-(2,5-difluorophenyl)sulfanylacetate
CID 9001071
[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-hydroxybenzoate
CID 9412685
[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 3-chlorobenzoate
CID 9014275

Frequently Asked Questions

What is the IUPAC name of (3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 3,5-dichlorobenzoate?
The IUPAC name of (3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 3,5-dichlorobenzoate (CID 26764804) is (3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 3,5-dichlorobenzoate.
What is the SMILES notation for (3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 3,5-dichlorobenzoate?
The canonical SMILES for (3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 3,5-dichlorobenzoate is O=C(OCc1nc(-c2ccsc2)no1)c1cc(Cl)cc(Cl)c1.
What is the InChIKey of (3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 3,5-dichlorobenzoate?
The InChIKey is LYCYYCJIUBAGAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8Cl2N2O3S/c15-10-3-9(4-11(16)5-10)14(19)20-6-12-17-13(18-21-12)8-1-2-22-7-8/h1-5,7H,6H2.
What are the key properties of (3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 3,5-dichlorobenzoate?
(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 3,5-dichlorobenzoate has a molecular weight of 355.20 g/mol, XLogP of 4.46, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 3,5-dichlorobenzoate is sourced from PubChem (CID 26764804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).