2-(1-benzothiophen-2-yl)-6,6-diethyl-1,4-oxazepane

C17H23NOS — CID 106253305

IUPAC2-(1-benzothiophen-2-yl)-6,6-diethyl-1,4-oxazepane
SMILESCCC1(CC)CNCC(c2cc3ccccc3s2)OC1
InChIInChI=1S/C17H23NOS/c1-3-17(4-2)11-18-10-14(19-12-17)16-9-13-7-5-6-8-15(13)20-16/h5-9,14,18H,3-4,10-12H2,1-2H3
InChIKeyPYLSKHWJPULJFP-UHFFFAOYSA-N
MW289.44 g/mol
LogP4.37
Rot. Bonds3

About 2-(1-benzothiophen-2-yl)-6,6-diethyl-1,4-oxazepane

2-(1-benzothiophen-2-yl)-6,6-diethyl-1,4-oxazepane (PubChem CID 106253305) has the molecular formula C17H23NOS and a molecular weight of 289.44 g/mol. Its IUPAC name is 2-(1-benzothiophen-2-yl)-6,6-diethyl-1,4-oxazepane.

Molecular Properties

Compound Name2-(1-benzothiophen-2-yl)-6,6-diethyl-1,4-oxazepane
PubChem CID106253305
Molecular FormulaC17H23NOS
Molecular Weight289.44 g/mol
Exact Mass289.15
IUPAC Name2-(1-benzothiophen-2-yl)-6,6-diethyl-1,4-oxazepane
SMILESCCC1(CC)CNCC(c2cc3ccccc3s2)OC1
InChIInChI=1S/C17H23NOS/c1-3-17(4-2)11-18-10-14(19-12-17)16-9-13-7-5-6-8-15(13)20-16/h5-9,14,18H,3-4,10-12H2,1-2H3
InChIKeyPYLSKHWJPULJFP-UHFFFAOYSA-N
XLogP4.37
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.44
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(1-benzothiophen-2-yl)-6,6-diethyl-1,4-oxazepane?
The IUPAC name of 2-(1-benzothiophen-2-yl)-6,6-diethyl-1,4-oxazepane (CID 106253305) is 2-(1-benzothiophen-2-yl)-6,6-diethyl-1,4-oxazepane.
What is the SMILES notation for 2-(1-benzothiophen-2-yl)-6,6-diethyl-1,4-oxazepane?
The canonical SMILES for 2-(1-benzothiophen-2-yl)-6,6-diethyl-1,4-oxazepane is CCC1(CC)CNCC(c2cc3ccccc3s2)OC1.
What is the InChIKey of 2-(1-benzothiophen-2-yl)-6,6-diethyl-1,4-oxazepane?
The InChIKey is PYLSKHWJPULJFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NOS/c1-3-17(4-2)11-18-10-14(19-12-17)16-9-13-7-5-6-8-15(13)20-16/h5-9,14,18H,3-4,10-12H2,1-2H3.
What are the key properties of 2-(1-benzothiophen-2-yl)-6,6-diethyl-1,4-oxazepane?
2-(1-benzothiophen-2-yl)-6,6-diethyl-1,4-oxazepane has a molecular weight of 289.44 g/mol, XLogP of 4.37, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzothiophen-2-yl)-6,6-diethyl-1,4-oxazepane is sourced from PubChem (CID 106253305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).