[4-(4-bromothiophene-2-carbonyl)-1,2,5-oxadiazol-3-yl]-(5-bromothiophen-2-yl)methanone

C12H4Br2N2O3S2 — CID 90293584

IUPAC[4-(4-bromothiophene-2-carbonyl)-1,2,5-oxadiazol-3-yl]-(5-bromothiophen-2-yl)methanone
SMILESO=C(c1cc(Br)cs1)c1nonc1C(=O)c1ccc(Br)s1
InChIInChI=1S/C12H4Br2N2O3S2/c13-5-3-7(20-4-5)12(18)10-9(15-19-16-10)11(17)6-1-2-8(14)21-6/h1-4H
InChIKeyWKHJPDQEOWDURB-UHFFFAOYSA-N
MW448.12 g/mol
LogP4.18
Rot. Bonds4

About [4-(4-bromothiophene-2-carbonyl)-1,2,5-oxadiazol-3-yl]-(5-bromothiophen-2-yl)methanone

[4-(4-bromothiophene-2-carbonyl)-1,2,5-oxadiazol-3-yl]-(5-bromothiophen-2-yl)methanone (PubChem CID 90293584) has the molecular formula C12H4Br2N2O3S2 and a molecular weight of 448.12 g/mol. Its IUPAC name is [4-(4-bromothiophene-2-carbonyl)-1,2,5-oxadiazol-3-yl]-(5-bromothiophen-2-yl)methanone.

Molecular Properties

Compound Name[4-(4-bromothiophene-2-carbonyl)-1,2,5-oxadiazol-3-yl]-(5-bromothiophen-2-yl)methanone
PubChem CID90293584
Molecular FormulaC12H4Br2N2O3S2
Molecular Weight448.12 g/mol
Exact Mass445.80
IUPAC Name[4-(4-bromothiophene-2-carbonyl)-1,2,5-oxadiazol-3-yl]-(5-bromothiophen-2-yl)methanone
SMILESO=C(c1cc(Br)cs1)c1nonc1C(=O)c1ccc(Br)s1
InChIInChI=1S/C12H4Br2N2O3S2/c13-5-3-7(20-4-5)12(18)10-9(15-19-16-10)11(17)6-1-2-8(14)21-6/h1-4H
InChIKeyWKHJPDQEOWDURB-UHFFFAOYSA-N
XLogP4.18
TPSA73.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.12
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-(4-bromothiophene-2-carbonyl)-1,2,5-oxadiazol-3-yl]-(5-bromothiophen-2-yl)methanone?
The IUPAC name of [4-(4-bromothiophene-2-carbonyl)-1,2,5-oxadiazol-3-yl]-(5-bromothiophen-2-yl)methanone (CID 90293584) is [4-(4-bromothiophene-2-carbonyl)-1,2,5-oxadiazol-3-yl]-(5-bromothiophen-2-yl)methanone.
What is the SMILES notation for [4-(4-bromothiophene-2-carbonyl)-1,2,5-oxadiazol-3-yl]-(5-bromothiophen-2-yl)methanone?
The canonical SMILES for [4-(4-bromothiophene-2-carbonyl)-1,2,5-oxadiazol-3-yl]-(5-bromothiophen-2-yl)methanone is O=C(c1cc(Br)cs1)c1nonc1C(=O)c1ccc(Br)s1.
What is the InChIKey of [4-(4-bromothiophene-2-carbonyl)-1,2,5-oxadiazol-3-yl]-(5-bromothiophen-2-yl)methanone?
The InChIKey is WKHJPDQEOWDURB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H4Br2N2O3S2/c13-5-3-7(20-4-5)12(18)10-9(15-19-16-10)11(17)6-1-2-8(14)21-6/h1-4H.
What are the key properties of [4-(4-bromothiophene-2-carbonyl)-1,2,5-oxadiazol-3-yl]-(5-bromothiophen-2-yl)methanone?
[4-(4-bromothiophene-2-carbonyl)-1,2,5-oxadiazol-3-yl]-(5-bromothiophen-2-yl)methanone has a molecular weight of 448.12 g/mol, XLogP of 4.18, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-bromothiophene-2-carbonyl)-1,2,5-oxadiazol-3-yl]-(5-bromothiophen-2-yl)methanone is sourced from PubChem (CID 90293584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).