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

C22H21N3O2S — CID 11440728

IUPAC5-(5-ethyl-1-methyl-2-oxo-5-thiophen-2-yl-4,1-benzoxazepin-7-yl)-1-methylpyrrole-2-carbonitrile
SMILESCCC1(c2cccs2)OCC(=O)N(C)c2ccc(-c3ccc(C#N)n3C)cc21
InChIInChI=1S/C22H21N3O2S/c1-4-22(20-6-5-11-28-20)17-12-15(18-10-8-16(13-23)24(18)2)7-9-19(17)25(3)21(26)14-27-22/h5-12H,4,14H2,1-3H3
InChIKeyUUVHMWSDFOHHCZ-UHFFFAOYSA-N
MW391.50 g/mol
LogP4.27
Rot. Bonds3

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

5-(5-ethyl-1-methyl-2-oxo-5-thiophen-2-yl-4,1-benzoxazepin-7-yl)-1-methylpyrrole-2-carbonitrile (PubChem CID 11440728) has the molecular formula C22H21N3O2S and a molecular weight of 391.50 g/mol. Its IUPAC name is 5-(5-ethyl-1-methyl-2-oxo-5-thiophen-2-yl-4,1-benzoxazepin-7-yl)-1-methylpyrrole-2-carbonitrile.

Molecular Properties

Compound Name5-(5-ethyl-1-methyl-2-oxo-5-thiophen-2-yl-4,1-benzoxazepin-7-yl)-1-methylpyrrole-2-carbonitrile
PubChem CID11440728
Molecular FormulaC22H21N3O2S
Molecular Weight391.50 g/mol
Exact Mass391.14
IUPAC Name5-(5-ethyl-1-methyl-2-oxo-5-thiophen-2-yl-4,1-benzoxazepin-7-yl)-1-methylpyrrole-2-carbonitrile
SMILESCCC1(c2cccs2)OCC(=O)N(C)c2ccc(-c3ccc(C#N)n3C)cc21
InChIInChI=1S/C22H21N3O2S/c1-4-22(20-6-5-11-28-20)17-12-15(18-10-8-16(13-23)24(18)2)7-9-19(17)25(3)21(26)14-27-22/h5-12H,4,14H2,1-3H3
InChIKeyUUVHMWSDFOHHCZ-UHFFFAOYSA-N
XLogP4.27
TPSA58.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.50
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(5-ethyl-1-methyl-2-oxo-5-thiophen-2-yl-4,1-benzoxazepin-7-yl)-1-methylpyrrole-2-carbonitrile?
The IUPAC name of 5-(5-ethyl-1-methyl-2-oxo-5-thiophen-2-yl-4,1-benzoxazepin-7-yl)-1-methylpyrrole-2-carbonitrile (CID 11440728) is 5-(5-ethyl-1-methyl-2-oxo-5-thiophen-2-yl-4,1-benzoxazepin-7-yl)-1-methylpyrrole-2-carbonitrile.
What is the SMILES notation for 5-(5-ethyl-1-methyl-2-oxo-5-thiophen-2-yl-4,1-benzoxazepin-7-yl)-1-methylpyrrole-2-carbonitrile?
The canonical SMILES for 5-(5-ethyl-1-methyl-2-oxo-5-thiophen-2-yl-4,1-benzoxazepin-7-yl)-1-methylpyrrole-2-carbonitrile is CCC1(c2cccs2)OCC(=O)N(C)c2ccc(-c3ccc(C#N)n3C)cc21.
What is the InChIKey of 5-(5-ethyl-1-methyl-2-oxo-5-thiophen-2-yl-4,1-benzoxazepin-7-yl)-1-methylpyrrole-2-carbonitrile?
The InChIKey is UUVHMWSDFOHHCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O2S/c1-4-22(20-6-5-11-28-20)17-12-15(18-10-8-16(13-23)24(18)2)7-9-19(17)25(3)21(26)14-27-22/h5-12H,4,14H2,1-3H3.
What are the key properties of 5-(5-ethyl-1-methyl-2-oxo-5-thiophen-2-yl-4,1-benzoxazepin-7-yl)-1-methylpyrrole-2-carbonitrile?
5-(5-ethyl-1-methyl-2-oxo-5-thiophen-2-yl-4,1-benzoxazepin-7-yl)-1-methylpyrrole-2-carbonitrile has a molecular weight of 391.50 g/mol, XLogP of 4.27, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-ethyl-1-methyl-2-oxo-5-thiophen-2-yl-4,1-benzoxazepin-7-yl)-1-methylpyrrole-2-carbonitrile is sourced from PubChem (CID 11440728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).