ethyl 5-bromo-3-[(2-oxo-5-thiophen-2-yl-1,3,4-oxadiazol-3-yl)methyl]-1-benzofuran-2-carboxylate

C18H13BrN2O5S — CID 34773395

IUPACethyl 5-bromo-3-[(2-oxo-5-thiophen-2-yl-1,3,4-oxadiazol-3-yl)methyl]-1-benzofuran-2-carboxylate
SMILESCCOC(=O)c1oc2ccc(Br)cc2c1Cn1nc(-c2cccs2)oc1=O
InChIInChI=1S/C18H13BrN2O5S/c1-2-24-17(22)15-12(11-8-10(19)5-6-13(11)25-15)9-21-18(23)26-16(20-21)14-4-3-7-27-14/h3-8H,2,9H2,1H3
InChIKeyUHHHVJZWWFYPQA-UHFFFAOYSA-N
MW449.28 g/mol
LogP4.30
Rot. Bonds5

About ethyl 5-bromo-3-[(2-oxo-5-thiophen-2-yl-1,3,4-oxadiazol-3-yl)methyl]-1-benzofuran-2-carboxylate

ethyl 5-bromo-3-[(2-oxo-5-thiophen-2-yl-1,3,4-oxadiazol-3-yl)methyl]-1-benzofuran-2-carboxylate (PubChem CID 34773395) has the molecular formula C18H13BrN2O5S and a molecular weight of 449.28 g/mol. Its IUPAC name is ethyl 5-bromo-3-[(2-oxo-5-thiophen-2-yl-1,3,4-oxadiazol-3-yl)methyl]-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-bromo-3-[(2-oxo-5-thiophen-2-yl-1,3,4-oxadiazol-3-yl)methyl]-1-benzofuran-2-carboxylate
PubChem CID34773395
Molecular FormulaC18H13BrN2O5S
Molecular Weight449.28 g/mol
Exact Mass447.97
IUPAC Nameethyl 5-bromo-3-[(2-oxo-5-thiophen-2-yl-1,3,4-oxadiazol-3-yl)methyl]-1-benzofuran-2-carboxylate
SMILESCCOC(=O)c1oc2ccc(Br)cc2c1Cn1nc(-c2cccs2)oc1=O
InChIInChI=1S/C18H13BrN2O5S/c1-2-24-17(22)15-12(11-8-10(19)5-6-13(11)25-15)9-21-18(23)26-16(20-21)14-4-3-7-27-14/h3-8H,2,9H2,1H3
InChIKeyUHHHVJZWWFYPQA-UHFFFAOYSA-N
XLogP4.30
TPSA87.47 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.28
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-bromo-3-[(2-oxo-5-thiophen-2-yl-1,3,4-oxadiazol-3-yl)methyl]-1-benzofuran-2-carboxylate?
The IUPAC name of ethyl 5-bromo-3-[(2-oxo-5-thiophen-2-yl-1,3,4-oxadiazol-3-yl)methyl]-1-benzofuran-2-carboxylate (CID 34773395) is ethyl 5-bromo-3-[(2-oxo-5-thiophen-2-yl-1,3,4-oxadiazol-3-yl)methyl]-1-benzofuran-2-carboxylate.
What is the SMILES notation for ethyl 5-bromo-3-[(2-oxo-5-thiophen-2-yl-1,3,4-oxadiazol-3-yl)methyl]-1-benzofuran-2-carboxylate?
The canonical SMILES for ethyl 5-bromo-3-[(2-oxo-5-thiophen-2-yl-1,3,4-oxadiazol-3-yl)methyl]-1-benzofuran-2-carboxylate is CCOC(=O)c1oc2ccc(Br)cc2c1Cn1nc(-c2cccs2)oc1=O.
What is the InChIKey of ethyl 5-bromo-3-[(2-oxo-5-thiophen-2-yl-1,3,4-oxadiazol-3-yl)methyl]-1-benzofuran-2-carboxylate?
The InChIKey is UHHHVJZWWFYPQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13BrN2O5S/c1-2-24-17(22)15-12(11-8-10(19)5-6-13(11)25-15)9-21-18(23)26-16(20-21)14-4-3-7-27-14/h3-8H,2,9H2,1H3.
What are the key properties of ethyl 5-bromo-3-[(2-oxo-5-thiophen-2-yl-1,3,4-oxadiazol-3-yl)methyl]-1-benzofuran-2-carboxylate?
ethyl 5-bromo-3-[(2-oxo-5-thiophen-2-yl-1,3,4-oxadiazol-3-yl)methyl]-1-benzofuran-2-carboxylate has a molecular weight of 449.28 g/mol, XLogP of 4.30, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-bromo-3-[(2-oxo-5-thiophen-2-yl-1,3,4-oxadiazol-3-yl)methyl]-1-benzofuran-2-carboxylate is sourced from PubChem (CID 34773395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).