1-(2,5-dibromothiophen-3-yl)-2-[5-(furan-2-yl)tetrazol-2-yl]ethanone

C11H6Br2N4O2S — CID 62025098

IUPAC1-(2,5-dibromothiophen-3-yl)-2-[5-(furan-2-yl)tetrazol-2-yl]ethanone
SMILESO=C(Cn1nnc(-c2ccco2)n1)c1cc(Br)sc1Br
InChIInChI=1S/C11H6Br2N4O2S/c12-9-4-6(10(13)20-9)7(18)5-17-15-11(14-16-17)8-2-1-3-19-8/h1-4H,5H2
InChIKeyPDQOKTJLEFFWOI-UHFFFAOYSA-N
MW418.07 g/mol
LogP3.40
Rot. Bonds4

About 1-(2,5-dibromothiophen-3-yl)-2-[5-(furan-2-yl)tetrazol-2-yl]ethanone

1-(2,5-dibromothiophen-3-yl)-2-[5-(furan-2-yl)tetrazol-2-yl]ethanone (PubChem CID 62025098) has the molecular formula C11H6Br2N4O2S and a molecular weight of 418.07 g/mol. Its IUPAC name is 1-(2,5-dibromothiophen-3-yl)-2-[5-(furan-2-yl)tetrazol-2-yl]ethanone.

Molecular Properties

Compound Name1-(2,5-dibromothiophen-3-yl)-2-[5-(furan-2-yl)tetrazol-2-yl]ethanone
PubChem CID62025098
Molecular FormulaC11H6Br2N4O2S
Molecular Weight418.07 g/mol
Exact Mass415.86
IUPAC Name1-(2,5-dibromothiophen-3-yl)-2-[5-(furan-2-yl)tetrazol-2-yl]ethanone
SMILESO=C(Cn1nnc(-c2ccco2)n1)c1cc(Br)sc1Br
InChIInChI=1S/C11H6Br2N4O2S/c12-9-4-6(10(13)20-9)7(18)5-17-15-11(14-16-17)8-2-1-3-19-8/h1-4H,5H2
InChIKeyPDQOKTJLEFFWOI-UHFFFAOYSA-N
XLogP3.40
TPSA73.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.07
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-[[5-(Furan-2-yl)tetrazol-2-yl]methyl]thiophene-2-carboxylic acid
CID 55246477
1-(5-Bromothiophen-2-yl)-2-[5-(furan-2-yl)tetrazol-2-yl]ethanone
CID 60774190
2-[5-(Furan-2-yl)tetrazol-2-yl]-1-thiophen-2-ylethanone
CID 60774204
4-[5-(Furan-2-yl)tetrazol-2-yl]-1-thiophen-2-ylbutan-1-one
CID 62024736
1-(3-Bromothiophen-2-yl)-2-[5-(furan-2-yl)tetrazol-2-yl]ethanone
CID 62025475
2-[5-(furan-2-yl)tetrazol-2-yl]-N-[(3-methylthiophen-2-yl)methyl]ethanamine
CID 62566793
N-[2-[5-(furan-2-yl)tetrazol-2-yl]ethyl]-2-thiophen-3-ylethanamine
CID 62566795
N-[(4-bromothiophen-2-yl)methyl]-2-[5-(furan-2-yl)tetrazol-2-yl]ethanamine
CID 62567182
5-[[5-(Furan-2-yl)tetrazol-2-yl]methyl]thiophene-2-carboxylic acid
CID 63377910
5-[[5-(Furan-2-yl)tetrazol-2-yl]methyl]thiophene-2-carbohydrazide
CID 63579443
3-[[5-(Furan-2-yl)tetrazol-2-yl]methyl]thiophene-2-carbohydrazide
CID 63641279
4-[[5-(Furan-2-yl)tetrazol-2-yl]methyl]-5-methylthiophene-2-carboxylic acid
CID 80731354

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dibromothiophen-3-yl)-2-[5-(furan-2-yl)tetrazol-2-yl]ethanone?
The IUPAC name of 1-(2,5-dibromothiophen-3-yl)-2-[5-(furan-2-yl)tetrazol-2-yl]ethanone (CID 62025098) is 1-(2,5-dibromothiophen-3-yl)-2-[5-(furan-2-yl)tetrazol-2-yl]ethanone.
What is the SMILES notation for 1-(2,5-dibromothiophen-3-yl)-2-[5-(furan-2-yl)tetrazol-2-yl]ethanone?
The canonical SMILES for 1-(2,5-dibromothiophen-3-yl)-2-[5-(furan-2-yl)tetrazol-2-yl]ethanone is O=C(Cn1nnc(-c2ccco2)n1)c1cc(Br)sc1Br.
What is the InChIKey of 1-(2,5-dibromothiophen-3-yl)-2-[5-(furan-2-yl)tetrazol-2-yl]ethanone?
The InChIKey is PDQOKTJLEFFWOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6Br2N4O2S/c12-9-4-6(10(13)20-9)7(18)5-17-15-11(14-16-17)8-2-1-3-19-8/h1-4H,5H2.
What are the key properties of 1-(2,5-dibromothiophen-3-yl)-2-[5-(furan-2-yl)tetrazol-2-yl]ethanone?
1-(2,5-dibromothiophen-3-yl)-2-[5-(furan-2-yl)tetrazol-2-yl]ethanone has a molecular weight of 418.07 g/mol, XLogP of 3.40, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dibromothiophen-3-yl)-2-[5-(furan-2-yl)tetrazol-2-yl]ethanone is sourced from PubChem (CID 62025098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).