4-O-[[5-(5-bromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl] 1-O-ethyl (E)-but-2-enedioate

C13H11BrN2O5S — CID 9015521

IUPAC4-O-[[5-(5-bromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl] 1-O-ethyl (E)-but-2-enedioate
SMILESCCOC(=O)/C=C/C(=O)OCc1nnc(-c2ccc(Br)s2)o1
InChIInChI=1S/C13H11BrN2O5S/c1-2-19-11(17)5-6-12(18)20-7-10-15-16-13(21-10)8-3-4-9(14)22-8/h3-6H,2,7H2,1H3/b6-5+
InChIKeyPUAWQPMPXRWHIL-AATRIKPKSA-N
MW387.21 g/mol
LogP2.72
Rot. Bonds6

About 4-O-[[5-(5-bromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl] 1-O-ethyl (E)-but-2-enedioate

4-O-[[5-(5-bromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl] 1-O-ethyl (E)-but-2-enedioate (PubChem CID 9015521) has the molecular formula C13H11BrN2O5S and a molecular weight of 387.21 g/mol. Its IUPAC name is 4-O-[[5-(5-bromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl] 1-O-ethyl (E)-but-2-enedioate.

Molecular Properties

Compound Name4-O-[[5-(5-bromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl] 1-O-ethyl (E)-but-2-enedioate
PubChem CID9015521
Molecular FormulaC13H11BrN2O5S
Molecular Weight387.21 g/mol
Exact Mass385.96
IUPAC Name4-O-[[5-(5-bromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl] 1-O-ethyl (E)-but-2-enedioate
SMILESCCOC(=O)/C=C/C(=O)OCc1nnc(-c2ccc(Br)s2)o1
InChIInChI=1S/C13H11BrN2O5S/c1-2-19-11(17)5-6-12(18)20-7-10-15-16-13(21-10)8-3-4-9(14)22-8/h3-6H,2,7H2,1H3/b6-5+
InChIKeyPUAWQPMPXRWHIL-AATRIKPKSA-N
XLogP2.72
TPSA91.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.21
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-O-[[5-(5-bromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl] 1-O-ethyl (E)-but-2-enedioate?
The IUPAC name of 4-O-[[5-(5-bromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl] 1-O-ethyl (E)-but-2-enedioate (CID 9015521) is 4-O-[[5-(5-bromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl] 1-O-ethyl (E)-but-2-enedioate.
What is the SMILES notation for 4-O-[[5-(5-bromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl] 1-O-ethyl (E)-but-2-enedioate?
The canonical SMILES for 4-O-[[5-(5-bromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl] 1-O-ethyl (E)-but-2-enedioate is CCOC(=O)/C=C/C(=O)OCc1nnc(-c2ccc(Br)s2)o1.
What is the InChIKey of 4-O-[[5-(5-bromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl] 1-O-ethyl (E)-but-2-enedioate?
The InChIKey is PUAWQPMPXRWHIL-AATRIKPKSA-N. The full InChI is InChI=1S/C13H11BrN2O5S/c1-2-19-11(17)5-6-12(18)20-7-10-15-16-13(21-10)8-3-4-9(14)22-8/h3-6H,2,7H2,1H3/b6-5+.
What are the key properties of 4-O-[[5-(5-bromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl] 1-O-ethyl (E)-but-2-enedioate?
4-O-[[5-(5-bromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl] 1-O-ethyl (E)-but-2-enedioate has a molecular weight of 387.21 g/mol, XLogP of 2.72, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[[5-(5-bromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl] 1-O-ethyl (E)-but-2-enedioate is sourced from PubChem (CID 9015521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).