benzyl 2-oxo-2-[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]acetate

C16H9F3N2O4S — CID 146293267

IUPACbenzyl 2-oxo-2-[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]acetate
SMILESO=C(OCc1ccccc1)C(=O)c1ccc(-c2noc(C(F)(F)F)n2)s1
InChIInChI=1S/C16H9F3N2O4S/c17-16(18,19)15-20-13(21-25-15)11-7-6-10(26-11)12(22)14(23)24-8-9-4-2-1-3-5-9/h1-7H,8H2
InChIKeyCOIOUKRXTKISBW-UHFFFAOYSA-N
MW382.32 g/mol
LogP3.74
Rot. Bonds5

About benzyl 2-oxo-2-[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]acetate

benzyl 2-oxo-2-[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]acetate (PubChem CID 146293267) has the molecular formula C16H9F3N2O4S and a molecular weight of 382.32 g/mol. Its IUPAC name is benzyl 2-oxo-2-[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]acetate.

Molecular Properties

Compound Namebenzyl 2-oxo-2-[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]acetate
PubChem CID146293267
Molecular FormulaC16H9F3N2O4S
Molecular Weight382.32 g/mol
Exact Mass382.02
IUPAC Namebenzyl 2-oxo-2-[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]acetate
SMILESO=C(OCc1ccccc1)C(=O)c1ccc(-c2noc(C(F)(F)F)n2)s1
InChIInChI=1S/C16H9F3N2O4S/c17-16(18,19)15-20-13(21-25-15)11-7-6-10(26-11)12(22)14(23)24-8-9-4-2-1-3-5-9/h1-7H,8H2
InChIKeyCOIOUKRXTKISBW-UHFFFAOYSA-N
XLogP3.74
TPSA82.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.32
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(2,2-difluoroethoxy)-2-oxo-2-phenyl-N-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]acetamide
CID 142423266
(1R)-1-methoxy-1-[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]butan-2-one
CID 165111215
N-methyl-N-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]acetamide
CID 142423214
3-[5-(bromomethyl)thiophen-2-yl]-5-(trifluoromethyl)-1,2,4-oxadiazole
CID 135318835
2-phenyl-1-[2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
CID 166109417
N'-propan-2-yl-N'-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]oxamide
CID 142423267
ethyl 2-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]pyrazole-3-carboxylate
CID 155074907
N-pyridin-2-yl-N-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]pyridin-2-amine
CID 153337946
methyl 5-[4-methoxy-6-phenylmethoxy-5-(trifluoromethyl)pyrimidin-2-yl]thiophene-2-carboxylate
CID 178173704
3-[3-[5-(phenylmethoxycarbonylamino)thiophen-2-yl]-1,2,4-oxadiazol-5-yl]propanoic acid
CID 22343374
N,2-dimethoxy-N-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]propanamide
CID 142423273
2-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]acetic acid
CID 71230879

Frequently Asked Questions

What is the IUPAC name of benzyl 2-oxo-2-[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]acetate?
The IUPAC name of benzyl 2-oxo-2-[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]acetate (CID 146293267) is benzyl 2-oxo-2-[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]acetate.
What is the SMILES notation for benzyl 2-oxo-2-[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]acetate?
The canonical SMILES for benzyl 2-oxo-2-[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]acetate is O=C(OCc1ccccc1)C(=O)c1ccc(-c2noc(C(F)(F)F)n2)s1.
What is the InChIKey of benzyl 2-oxo-2-[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]acetate?
The InChIKey is COIOUKRXTKISBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9F3N2O4S/c17-16(18,19)15-20-13(21-25-15)11-7-6-10(26-11)12(22)14(23)24-8-9-4-2-1-3-5-9/h1-7H,8H2.
What are the key properties of benzyl 2-oxo-2-[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]acetate?
benzyl 2-oxo-2-[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]acetate has a molecular weight of 382.32 g/mol, XLogP of 3.74, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-oxo-2-[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]acetate is sourced from PubChem (CID 146293267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).