5-(5-ethyl-2-oxo-5-thiophen-2-yl-1H-4,1-benzoxazepin-7-yl)-1-methylpyrrole-2-carbonitrile

C21H19N3O2S — CID 11749248

IUPAC5-(5-ethyl-2-oxo-5-thiophen-2-yl-1H-4,1-benzoxazepin-7-yl)-1-methylpyrrole-2-carbonitrile
SMILESCCC1(c2cccs2)OCC(=O)Nc2ccc(-c3ccc(C#N)n3C)cc21
InChIInChI=1S/C21H19N3O2S/c1-3-21(19-5-4-10-27-19)16-11-14(18-9-7-15(12-22)24(18)2)6-8-17(16)23-20(25)13-26-21/h4-11H,3,13H2,1-2H3,(H,23,25)
InChIKeyDOUYVHLXGYRPAP-UHFFFAOYSA-N
MW377.47 g/mol
LogP4.25
Rot. Bonds3

About 5-(5-ethyl-2-oxo-5-thiophen-2-yl-1H-4,1-benzoxazepin-7-yl)-1-methylpyrrole-2-carbonitrile

5-(5-ethyl-2-oxo-5-thiophen-2-yl-1H-4,1-benzoxazepin-7-yl)-1-methylpyrrole-2-carbonitrile (PubChem CID 11749248) has the molecular formula C21H19N3O2S and a molecular weight of 377.47 g/mol. Its IUPAC name is 5-(5-ethyl-2-oxo-5-thiophen-2-yl-1H-4,1-benzoxazepin-7-yl)-1-methylpyrrole-2-carbonitrile.

Molecular Properties

Compound Name5-(5-ethyl-2-oxo-5-thiophen-2-yl-1H-4,1-benzoxazepin-7-yl)-1-methylpyrrole-2-carbonitrile
PubChem CID11749248
Molecular FormulaC21H19N3O2S
Molecular Weight377.47 g/mol
Exact Mass377.12
IUPAC Name5-(5-ethyl-2-oxo-5-thiophen-2-yl-1H-4,1-benzoxazepin-7-yl)-1-methylpyrrole-2-carbonitrile
SMILESCCC1(c2cccs2)OCC(=O)Nc2ccc(-c3ccc(C#N)n3C)cc21
InChIInChI=1S/C21H19N3O2S/c1-3-21(19-5-4-10-27-19)16-11-14(18-9-7-15(12-22)24(18)2)6-8-17(16)23-20(25)13-26-21/h4-11H,3,13H2,1-2H3,(H,23,25)
InChIKeyDOUYVHLXGYRPAP-UHFFFAOYSA-N
XLogP4.25
TPSA67.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.47
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(5-ethyl-2-oxo-5-thiophen-2-yl-1H-4,1-benzoxazepin-7-yl)-1-methylpyrrole-2-carbonitrile?
The IUPAC name of 5-(5-ethyl-2-oxo-5-thiophen-2-yl-1H-4,1-benzoxazepin-7-yl)-1-methylpyrrole-2-carbonitrile (CID 11749248) is 5-(5-ethyl-2-oxo-5-thiophen-2-yl-1H-4,1-benzoxazepin-7-yl)-1-methylpyrrole-2-carbonitrile.
What is the SMILES notation for 5-(5-ethyl-2-oxo-5-thiophen-2-yl-1H-4,1-benzoxazepin-7-yl)-1-methylpyrrole-2-carbonitrile?
The canonical SMILES for 5-(5-ethyl-2-oxo-5-thiophen-2-yl-1H-4,1-benzoxazepin-7-yl)-1-methylpyrrole-2-carbonitrile is CCC1(c2cccs2)OCC(=O)Nc2ccc(-c3ccc(C#N)n3C)cc21.
What is the InChIKey of 5-(5-ethyl-2-oxo-5-thiophen-2-yl-1H-4,1-benzoxazepin-7-yl)-1-methylpyrrole-2-carbonitrile?
The InChIKey is DOUYVHLXGYRPAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O2S/c1-3-21(19-5-4-10-27-19)16-11-14(18-9-7-15(12-22)24(18)2)6-8-17(16)23-20(25)13-26-21/h4-11H,3,13H2,1-2H3,(H,23,25).
What are the key properties of 5-(5-ethyl-2-oxo-5-thiophen-2-yl-1H-4,1-benzoxazepin-7-yl)-1-methylpyrrole-2-carbonitrile?
5-(5-ethyl-2-oxo-5-thiophen-2-yl-1H-4,1-benzoxazepin-7-yl)-1-methylpyrrole-2-carbonitrile has a molecular weight of 377.47 g/mol, XLogP of 4.25, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-ethyl-2-oxo-5-thiophen-2-yl-1H-4,1-benzoxazepin-7-yl)-1-methylpyrrole-2-carbonitrile is sourced from PubChem (CID 11749248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).