1-(2,5-dibromothiophen-3-yl)-2-(1,4-oxazepan-4-yl)ethanone

C11H13Br2NO2S — CID 62974697

IUPAC1-(2,5-dibromothiophen-3-yl)-2-(1,4-oxazepan-4-yl)ethanone
SMILESO=C(CN1CCCOCC1)c1cc(Br)sc1Br
InChIInChI=1S/C11H13Br2NO2S/c12-10-6-8(11(13)17-10)9(15)7-14-2-1-4-16-5-3-14/h6H,1-5,7H2
InChIKeyWXFNIQYEERWFEL-UHFFFAOYSA-N
MW383.11 g/mol
LogP3.18
Rot. Bonds3

About 1-(2,5-dibromothiophen-3-yl)-2-(1,4-oxazepan-4-yl)ethanone

1-(2,5-dibromothiophen-3-yl)-2-(1,4-oxazepan-4-yl)ethanone (PubChem CID 62974697) has the molecular formula C11H13Br2NO2S and a molecular weight of 383.11 g/mol. Its IUPAC name is 1-(2,5-dibromothiophen-3-yl)-2-(1,4-oxazepan-4-yl)ethanone.

Molecular Properties

Compound Name1-(2,5-dibromothiophen-3-yl)-2-(1,4-oxazepan-4-yl)ethanone
PubChem CID62974697
Molecular FormulaC11H13Br2NO2S
Molecular Weight383.11 g/mol
Exact Mass380.90
IUPAC Name1-(2,5-dibromothiophen-3-yl)-2-(1,4-oxazepan-4-yl)ethanone
SMILESO=C(CN1CCCOCC1)c1cc(Br)sc1Br
InChIInChI=1S/C11H13Br2NO2S/c12-10-6-8(11(13)17-10)9(15)7-14-2-1-4-16-5-3-14/h6H,1-5,7H2
InChIKeyWXFNIQYEERWFEL-UHFFFAOYSA-N
XLogP3.18
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.11
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dibromothiophen-3-yl)-2-(1,4-oxazepan-4-yl)ethanone?
The IUPAC name of 1-(2,5-dibromothiophen-3-yl)-2-(1,4-oxazepan-4-yl)ethanone (CID 62974697) is 1-(2,5-dibromothiophen-3-yl)-2-(1,4-oxazepan-4-yl)ethanone.
What is the SMILES notation for 1-(2,5-dibromothiophen-3-yl)-2-(1,4-oxazepan-4-yl)ethanone?
The canonical SMILES for 1-(2,5-dibromothiophen-3-yl)-2-(1,4-oxazepan-4-yl)ethanone is O=C(CN1CCCOCC1)c1cc(Br)sc1Br.
What is the InChIKey of 1-(2,5-dibromothiophen-3-yl)-2-(1,4-oxazepan-4-yl)ethanone?
The InChIKey is WXFNIQYEERWFEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13Br2NO2S/c12-10-6-8(11(13)17-10)9(15)7-14-2-1-4-16-5-3-14/h6H,1-5,7H2.
What are the key properties of 1-(2,5-dibromothiophen-3-yl)-2-(1,4-oxazepan-4-yl)ethanone?
1-(2,5-dibromothiophen-3-yl)-2-(1,4-oxazepan-4-yl)ethanone has a molecular weight of 383.11 g/mol, XLogP of 3.18, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dibromothiophen-3-yl)-2-(1,4-oxazepan-4-yl)ethanone is sourced from PubChem (CID 62974697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).