1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl 4,5-dibromothiophene-2-carboxylate

C15H10Br2N2O3S — CID 55384537

IUPAC1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl 4,5-dibromothiophene-2-carboxylate
SMILESCC(OC(=O)c1cc(Br)c(Br)s1)c1nnc(-c2ccccc2)o1
InChIInChI=1S/C15H10Br2N2O3S/c1-8(21-15(20)11-7-10(16)12(17)23-11)13-18-19-14(22-13)9-5-3-2-4-6-9/h2-8H,1H3
InChIKeyJHSYHFHZJWKKDA-UHFFFAOYSA-N
MW458.13 g/mol
LogP5.24
Rot. Bonds4

About 1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl 4,5-dibromothiophene-2-carboxylate

1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl 4,5-dibromothiophene-2-carboxylate (PubChem CID 55384537) has the molecular formula C15H10Br2N2O3S and a molecular weight of 458.13 g/mol. Its IUPAC name is 1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl 4,5-dibromothiophene-2-carboxylate.

Molecular Properties

Compound Name1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl 4,5-dibromothiophene-2-carboxylate
PubChem CID55384537
Molecular FormulaC15H10Br2N2O3S
Molecular Weight458.13 g/mol
Exact Mass455.88
IUPAC Name1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl 4,5-dibromothiophene-2-carboxylate
SMILESCC(OC(=O)c1cc(Br)c(Br)s1)c1nnc(-c2ccccc2)o1
InChIInChI=1S/C15H10Br2N2O3S/c1-8(21-15(20)11-7-10(16)12(17)23-11)13-18-19-14(22-13)9-5-3-2-4-6-9/h2-8H,1H3
InChIKeyJHSYHFHZJWKKDA-UHFFFAOYSA-N
XLogP5.24
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.13
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 5-methylthiophene-2-carboxylate
CID 8863483
[(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 3,5-dimethoxybenzoate
CID 8872478
[(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] (5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 8955360
[(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 2-chlorobenzoate
CID 7603572
1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl 2-chlorobenzoate
CID 18196843
[(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] pyridine-2-carboxylate
CID 8860436
[(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 2,5-dimethylfuran-3-carboxylate
CID 8939044
[(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 2,6-dimethoxybenzoate
CID 7604439
[(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 2,5-dimethylbenzoate
CID 7604450
1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl 3-methoxybenzoate
CID 18196876
[(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 2,4,5-trimethoxybenzoate
CID 7604513
[(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 3,4,5-trimethoxybenzoate
CID 8870596

Frequently Asked Questions

What is the IUPAC name of 1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl 4,5-dibromothiophene-2-carboxylate?
The IUPAC name of 1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl 4,5-dibromothiophene-2-carboxylate (CID 55384537) is 1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl 4,5-dibromothiophene-2-carboxylate.
What is the SMILES notation for 1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl 4,5-dibromothiophene-2-carboxylate?
The canonical SMILES for 1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl 4,5-dibromothiophene-2-carboxylate is CC(OC(=O)c1cc(Br)c(Br)s1)c1nnc(-c2ccccc2)o1.
What is the InChIKey of 1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl 4,5-dibromothiophene-2-carboxylate?
The InChIKey is JHSYHFHZJWKKDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10Br2N2O3S/c1-8(21-15(20)11-7-10(16)12(17)23-11)13-18-19-14(22-13)9-5-3-2-4-6-9/h2-8H,1H3.
What are the key properties of 1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl 4,5-dibromothiophene-2-carboxylate?
1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl 4,5-dibromothiophene-2-carboxylate has a molecular weight of 458.13 g/mol, XLogP of 5.24, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl 4,5-dibromothiophene-2-carboxylate is sourced from PubChem (CID 55384537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).