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

C15H11BrN2O3S — CID 51047379

IUPAC[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 3-methylthiophene-2-carboxylate
SMILESCc1ccsc1C(=O)OCc1nc(-c2ccc(Br)cc2)no1
InChIInChI=1S/C15H11BrN2O3S/c1-9-6-7-22-13(9)15(19)20-8-12-17-14(18-21-12)10-2-4-11(16)5-3-10/h2-7H,8H2,1H3
InChIKeyHBLQSDOEOZRAPW-UHFFFAOYSA-N
MW379.24 g/mol
LogP4.23
Rot. Bonds4

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

[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 3-methylthiophene-2-carboxylate (PubChem CID 51047379) has the molecular formula C15H11BrN2O3S and a molecular weight of 379.24 g/mol. Its IUPAC name is [3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 3-methylthiophene-2-carboxylate.

Molecular Properties

Compound Name[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 3-methylthiophene-2-carboxylate
PubChem CID51047379
Molecular FormulaC15H11BrN2O3S
Molecular Weight379.24 g/mol
Exact Mass377.97
IUPAC Name[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 3-methylthiophene-2-carboxylate
SMILESCc1ccsc1C(=O)OCc1nc(-c2ccc(Br)cc2)no1
InChIInChI=1S/C15H11BrN2O3S/c1-9-6-7-22-13(9)15(19)20-8-12-17-14(18-21-12)10-2-4-11(16)5-3-10/h2-7H,8H2,1H3
InChIKeyHBLQSDOEOZRAPW-UHFFFAOYSA-N
XLogP4.23
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.24
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-methoxy-2-methylbenzoate
CID 51047397
[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2,5-dimethylbenzoate
CID 29350373
[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-methylbenzoate
CID 40745448
[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-bromo-2-fluorobenzoate
CID 9388074
[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-hydroxybenzoate
CID 16540219
[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-methylbenzoate
CID 8512172
(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 5-bromo-2-chlorobenzoate
CID 26753572
[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(2-methoxyphenyl)acetate
CID 51047370
[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-(dimethylamino)benzoate
CID 40738912
[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-amino-3-methylbenzoate
CID 16611757
[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 5-ethyl-4-methylthiophene-2-carboxylate
CID 46811257
[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-fluoro-4-methoxybenzoate
CID 8509452

Frequently Asked Questions

What is the IUPAC name of [3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 3-methylthiophene-2-carboxylate?
The IUPAC name of [3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 3-methylthiophene-2-carboxylate (CID 51047379) is [3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 3-methylthiophene-2-carboxylate.
What is the SMILES notation for [3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 3-methylthiophene-2-carboxylate?
The canonical SMILES for [3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 3-methylthiophene-2-carboxylate is Cc1ccsc1C(=O)OCc1nc(-c2ccc(Br)cc2)no1.
What is the InChIKey of [3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 3-methylthiophene-2-carboxylate?
The InChIKey is HBLQSDOEOZRAPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrN2O3S/c1-9-6-7-22-13(9)15(19)20-8-12-17-14(18-21-12)10-2-4-11(16)5-3-10/h2-7H,8H2,1H3.
What are the key properties of [3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 3-methylthiophene-2-carboxylate?
[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 3-methylthiophene-2-carboxylate has a molecular weight of 379.24 g/mol, XLogP of 4.23, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 3-methylthiophene-2-carboxylate is sourced from PubChem (CID 51047379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).