ethyl 5-(5-bromothiophen-2-yl)-1,3,4-oxadiazole-2-carboxylate

C9H7BrN2O3S — CID 112685416

IUPACethyl 5-(5-bromothiophen-2-yl)-1,3,4-oxadiazole-2-carboxylate
SMILESCCOC(=O)c1nnc(-c2ccc(Br)s2)o1
InChIInChI=1S/C9H7BrN2O3S/c1-2-14-9(13)8-12-11-7(15-8)5-3-4-6(10)16-5/h3-4H,2H2,1H3
InChIKeyADBYIAQRDLUZPV-UHFFFAOYSA-N
MW303.14 g/mol
LogP2.74
Rot. Bonds3

About ethyl 5-(5-bromothiophen-2-yl)-1,3,4-oxadiazole-2-carboxylate

ethyl 5-(5-bromothiophen-2-yl)-1,3,4-oxadiazole-2-carboxylate (PubChem CID 112685416) has the molecular formula C9H7BrN2O3S and a molecular weight of 303.14 g/mol. Its IUPAC name is ethyl 5-(5-bromothiophen-2-yl)-1,3,4-oxadiazole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-(5-bromothiophen-2-yl)-1,3,4-oxadiazole-2-carboxylate
PubChem CID112685416
Molecular FormulaC9H7BrN2O3S
Molecular Weight303.14 g/mol
Exact Mass301.94
IUPAC Nameethyl 5-(5-bromothiophen-2-yl)-1,3,4-oxadiazole-2-carboxylate
SMILESCCOC(=O)c1nnc(-c2ccc(Br)s2)o1
InChIInChI=1S/C9H7BrN2O3S/c1-2-14-9(13)8-12-11-7(15-8)5-3-4-6(10)16-5/h3-4H,2H2,1H3
InChIKeyADBYIAQRDLUZPV-UHFFFAOYSA-N
XLogP2.74
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.14
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

diethyl 2,5-bis(5-bromothiophen-2-yl)furan-3,4-dicarboxylate
CID 44556916
4-O-[[5-(5-bromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl] 1-O-ethyl (E)-but-2-enedioate
CID 9015521
[5-(5-bromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl 4-ethoxybenzoate
CID 9197367
[5-(5-bromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl 4-ethylbenzoate
CID 9230129
ethyl 5-(4-aminophenyl)-1,3,4-oxadiazole-2-carboxylate
CID 70211595
ethyl 5-(4-ethylphenyl)-1,3,4-oxadiazole-2-carboxylate
CID 112685410
ethyl 5-(4-bromo-2,6-difluorophenyl)-1,3,4-oxadiazole-2-carboxylate
CID 112619311
ethyl 5-(4-bromo-2-methoxyphenyl)-1,3,4-oxadiazole-2-carboxylate
CID 112619253
ethyl 5-(2-bromo-4-fluorophenyl)-1,3,4-oxadiazole-2-carboxylate
CID 112619275
ethyl 5-(5-methyl-1,3-oxazol-2-yl)-1,3,4-oxadiazole-2-carboxylate
CID 177312454
ethyl 4-(5-bromothiophen-2-yl)benzoate
CID 11630973
ethyl 5-(3-methoxythiophen-2-yl)-1,3,4-oxadiazole-2-carboxylate
CID 112619254

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(5-bromothiophen-2-yl)-1,3,4-oxadiazole-2-carboxylate?
The IUPAC name of ethyl 5-(5-bromothiophen-2-yl)-1,3,4-oxadiazole-2-carboxylate (CID 112685416) is ethyl 5-(5-bromothiophen-2-yl)-1,3,4-oxadiazole-2-carboxylate.
What is the SMILES notation for ethyl 5-(5-bromothiophen-2-yl)-1,3,4-oxadiazole-2-carboxylate?
The canonical SMILES for ethyl 5-(5-bromothiophen-2-yl)-1,3,4-oxadiazole-2-carboxylate is CCOC(=O)c1nnc(-c2ccc(Br)s2)o1.
What is the InChIKey of ethyl 5-(5-bromothiophen-2-yl)-1,3,4-oxadiazole-2-carboxylate?
The InChIKey is ADBYIAQRDLUZPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrN2O3S/c1-2-14-9(13)8-12-11-7(15-8)5-3-4-6(10)16-5/h3-4H,2H2,1H3.
What are the key properties of ethyl 5-(5-bromothiophen-2-yl)-1,3,4-oxadiazole-2-carboxylate?
ethyl 5-(5-bromothiophen-2-yl)-1,3,4-oxadiazole-2-carboxylate has a molecular weight of 303.14 g/mol, XLogP of 2.74, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(5-bromothiophen-2-yl)-1,3,4-oxadiazole-2-carboxylate is sourced from PubChem (CID 112685416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).