2-(4-bromothiophen-2-yl)-5-ethyl-1,4-oxazepane

C11H16BrNOS — CID 107355176

IUPAC2-(4-bromothiophen-2-yl)-5-ethyl-1,4-oxazepane
SMILESCCC1CCOC(c2cc(Br)cs2)CN1
InChIInChI=1S/C11H16BrNOS/c1-2-9-3-4-14-10(6-13-9)11-5-8(12)7-15-11/h5,7,9-10,13H,2-4,6H2,1H3
InChIKeyRZOVSARUWUFUSF-UHFFFAOYSA-N
MW290.23 g/mol
LogP3.34
Rot. Bonds2

About 2-(4-bromothiophen-2-yl)-5-ethyl-1,4-oxazepane

2-(4-bromothiophen-2-yl)-5-ethyl-1,4-oxazepane (PubChem CID 107355176) has the molecular formula C11H16BrNOS and a molecular weight of 290.23 g/mol. Its IUPAC name is 2-(4-bromothiophen-2-yl)-5-ethyl-1,4-oxazepane.

Molecular Properties

Compound Name2-(4-bromothiophen-2-yl)-5-ethyl-1,4-oxazepane
PubChem CID107355176
Molecular FormulaC11H16BrNOS
Molecular Weight290.23 g/mol
Exact Mass289.01
IUPAC Name2-(4-bromothiophen-2-yl)-5-ethyl-1,4-oxazepane
SMILESCCC1CCOC(c2cc(Br)cs2)CN1
InChIInChI=1S/C11H16BrNOS/c1-2-9-3-4-14-10(6-13-9)11-5-8(12)7-15-11/h5,7,9-10,13H,2-4,6H2,1H3
InChIKeyRZOVSARUWUFUSF-UHFFFAOYSA-N
XLogP3.34
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.23
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-bromothiophen-2-yl)-5-methyl-1,4-oxazepane
CID 107355170
5-benzyl-2-(4-bromothiophen-2-yl)morpholine
CID 107355140
3-(4-bromothiophen-2-yl)-2,3,5,5a,6,7,8,8a-octahydro-1H-cyclopenta[e][1,4]oxazepine
CID 106364187
2-(4-bromothiophen-2-yl)-6-pentan-3-ylmorpholine
CID 114168847
5-(5-ethyl-1,4-oxazepan-2-yl)-4-methyl-3H-2-benzofuran-1-one
CID 123745622
2-(4-bromothiophen-2-yl)imidazolidine
CID 23769326
(4R)-4-(4-bromothiophen-2-yl)imidazolidin-2-one
CID 131128261
N-[(4-bromothiophen-2-yl)methyl]-1-(4-methoxypyrrolidin-2-yl)-N-methylmethanamine
CID 54984908
2-(3-bromophenyl)-5-methyl-1,4-oxazepane
CID 83188102
1-[(4-bromothiophen-2-yl)methyl]-2-ethyl-5,5-dimethylpiperazine
CID 64839682
1-[(5-bromothiophen-3-yl)methyl]-2,5-diethylpiperazine
CID 64978692
4-[(4-bromothiophen-2-yl)methyl]-2-ethyloxan-4-ol
CID 65149472

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromothiophen-2-yl)-5-ethyl-1,4-oxazepane?
The IUPAC name of 2-(4-bromothiophen-2-yl)-5-ethyl-1,4-oxazepane (CID 107355176) is 2-(4-bromothiophen-2-yl)-5-ethyl-1,4-oxazepane.
What is the SMILES notation for 2-(4-bromothiophen-2-yl)-5-ethyl-1,4-oxazepane?
The canonical SMILES for 2-(4-bromothiophen-2-yl)-5-ethyl-1,4-oxazepane is CCC1CCOC(c2cc(Br)cs2)CN1.
What is the InChIKey of 2-(4-bromothiophen-2-yl)-5-ethyl-1,4-oxazepane?
The InChIKey is RZOVSARUWUFUSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrNOS/c1-2-9-3-4-14-10(6-13-9)11-5-8(12)7-15-11/h5,7,9-10,13H,2-4,6H2,1H3.
What are the key properties of 2-(4-bromothiophen-2-yl)-5-ethyl-1,4-oxazepane?
2-(4-bromothiophen-2-yl)-5-ethyl-1,4-oxazepane has a molecular weight of 290.23 g/mol, XLogP of 3.34, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromothiophen-2-yl)-5-ethyl-1,4-oxazepane is sourced from PubChem (CID 107355176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).