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

C10H14BrNOS — CID 107355170

IUPAC2-(4-bromothiophen-2-yl)-5-methyl-1,4-oxazepane
SMILESCC1CCOC(c2cc(Br)cs2)CN1
InChIInChI=1S/C10H14BrNOS/c1-7-2-3-13-9(5-12-7)10-4-8(11)6-14-10/h4,6-7,9,12H,2-3,5H2,1H3
InChIKeyMAIGHGJRWGTSNW-UHFFFAOYSA-N
MW276.20 g/mol
LogP2.95
Rot. Bonds1

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

2-(4-bromothiophen-2-yl)-5-methyl-1,4-oxazepane (PubChem CID 107355170) has the molecular formula C10H14BrNOS and a molecular weight of 276.20 g/mol. Its IUPAC name is 2-(4-bromothiophen-2-yl)-5-methyl-1,4-oxazepane.

Molecular Properties

Compound Name2-(4-bromothiophen-2-yl)-5-methyl-1,4-oxazepane
PubChem CID107355170
Molecular FormulaC10H14BrNOS
Molecular Weight276.20 g/mol
Exact Mass275.00
IUPAC Name2-(4-bromothiophen-2-yl)-5-methyl-1,4-oxazepane
SMILESCC1CCOC(c2cc(Br)cs2)CN1
InChIInChI=1S/C10H14BrNOS/c1-7-2-3-13-9(5-12-7)10-4-8(11)6-14-10/h4,6-7,9,12H,2-3,5H2,1H3
InChIKeyMAIGHGJRWGTSNW-UHFFFAOYSA-N
XLogP2.95
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.20
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromothiophen-2-yl)-5-methyl-1,4-oxazepane?
The IUPAC name of 2-(4-bromothiophen-2-yl)-5-methyl-1,4-oxazepane (CID 107355170) is 2-(4-bromothiophen-2-yl)-5-methyl-1,4-oxazepane.
What is the SMILES notation for 2-(4-bromothiophen-2-yl)-5-methyl-1,4-oxazepane?
The canonical SMILES for 2-(4-bromothiophen-2-yl)-5-methyl-1,4-oxazepane is CC1CCOC(c2cc(Br)cs2)CN1.
What is the InChIKey of 2-(4-bromothiophen-2-yl)-5-methyl-1,4-oxazepane?
The InChIKey is MAIGHGJRWGTSNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14BrNOS/c1-7-2-3-13-9(5-12-7)10-4-8(11)6-14-10/h4,6-7,9,12H,2-3,5H2,1H3.
What are the key properties of 2-(4-bromothiophen-2-yl)-5-methyl-1,4-oxazepane?
2-(4-bromothiophen-2-yl)-5-methyl-1,4-oxazepane has a molecular weight of 276.20 g/mol, XLogP of 2.95, 1 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-methyl-1,4-oxazepane is sourced from PubChem (CID 107355170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).