[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl 5-ethyl-4-methylthiophene-2-carboxylate

C17H15BrN2O3S — CID 7972831

IUPAC[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl 5-ethyl-4-methylthiophene-2-carboxylate
SMILESCCc1sc(C(=O)OCc2nnc(-c3ccccc3Br)o2)cc1C
InChIInChI=1S/C17H15BrN2O3S/c1-3-13-10(2)8-14(24-13)17(21)22-9-15-19-20-16(23-15)11-6-4-5-7-12(11)18/h4-8H,3,9H2,1-2H3
InChIKeyPGZXFQVXBJQZBY-UHFFFAOYSA-N
MW407.29 g/mol
LogP4.79
Rot. Bonds5

About [5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl 5-ethyl-4-methylthiophene-2-carboxylate

[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl 5-ethyl-4-methylthiophene-2-carboxylate (PubChem CID 7972831) has the molecular formula C17H15BrN2O3S and a molecular weight of 407.29 g/mol. Its IUPAC name is [5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl 5-ethyl-4-methylthiophene-2-carboxylate.

Molecular Properties

Compound Name[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl 5-ethyl-4-methylthiophene-2-carboxylate
PubChem CID7972831
Molecular FormulaC17H15BrN2O3S
Molecular Weight407.29 g/mol
Exact Mass406.00
IUPAC Name[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl 5-ethyl-4-methylthiophene-2-carboxylate
SMILESCCc1sc(C(=O)OCc2nnc(-c3ccccc3Br)o2)cc1C
InChIInChI=1S/C17H15BrN2O3S/c1-3-13-10(2)8-14(24-13)17(21)22-9-15-19-20-16(23-15)11-6-4-5-7-12(11)18/h4-8H,3,9H2,1-2H3
InChIKeyPGZXFQVXBJQZBY-UHFFFAOYSA-N
XLogP4.79
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.29
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl benzoate
CID 2516937
[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl 5-nitrothiophene-2-carboxylate
CID 2613317
1,3-benzoxazol-2-ylmethyl 5-ethyl-4-methylthiophene-2-carboxylate
CID 18192196
[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl 2,6-dimethoxybenzoate
CID 4829023
[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-(diethylamino)benzoate
CID 2514905
[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-methylquinoline-4-carboxylate
CID 2484445
[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl (3R)-3-phenylbutanoate
CID 7265880
ethyl 2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methylamino]propanoate
CID 61499088
2-(2-bromophenyl)-5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazole
CID 7894295
[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-pyrrolidin-1-ylsulfonylbenzoate
CID 2553654
[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl 3-cyclopentylpropanoate
CID 4857212
[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 5-ethyl-4-methylthiophene-2-carboxylate
CID 46811257

Frequently Asked Questions

What is the IUPAC name of [5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl 5-ethyl-4-methylthiophene-2-carboxylate?
The IUPAC name of [5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl 5-ethyl-4-methylthiophene-2-carboxylate (CID 7972831) is [5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl 5-ethyl-4-methylthiophene-2-carboxylate.
What is the SMILES notation for [5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl 5-ethyl-4-methylthiophene-2-carboxylate?
The canonical SMILES for [5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl 5-ethyl-4-methylthiophene-2-carboxylate is CCc1sc(C(=O)OCc2nnc(-c3ccccc3Br)o2)cc1C.
What is the InChIKey of [5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl 5-ethyl-4-methylthiophene-2-carboxylate?
The InChIKey is PGZXFQVXBJQZBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrN2O3S/c1-3-13-10(2)8-14(24-13)17(21)22-9-15-19-20-16(23-15)11-6-4-5-7-12(11)18/h4-8H,3,9H2,1-2H3.
What are the key properties of [5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl 5-ethyl-4-methylthiophene-2-carboxylate?
[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl 5-ethyl-4-methylthiophene-2-carboxylate has a molecular weight of 407.29 g/mol, XLogP of 4.79, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl 5-ethyl-4-methylthiophene-2-carboxylate is sourced from PubChem (CID 7972831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).