1-methyl-5-(2-oxo-5-propyl-5-thiophen-2-yl-1H-4,1-benzoxazepin-7-yl)pyrrole-2-carbonitrile

C22H21N3O2S — CID 11361328

IUPAC1-methyl-5-(2-oxo-5-propyl-5-thiophen-2-yl-1H-4,1-benzoxazepin-7-yl)pyrrole-2-carbonitrile
SMILESCCCC1(c2cccs2)OCC(=O)Nc2ccc(-c3ccc(C#N)n3C)cc21
InChIInChI=1S/C22H21N3O2S/c1-3-10-22(20-5-4-11-28-20)17-12-15(19-9-7-16(13-23)25(19)2)6-8-18(17)24-21(26)14-27-22/h4-9,11-12H,3,10,14H2,1-2H3,(H,24,26)
InChIKeyXTAROWJGVVZCKA-UHFFFAOYSA-N
MW391.50 g/mol
LogP4.64
Rot. Bonds4

About 1-methyl-5-(2-oxo-5-propyl-5-thiophen-2-yl-1H-4,1-benzoxazepin-7-yl)pyrrole-2-carbonitrile

1-methyl-5-(2-oxo-5-propyl-5-thiophen-2-yl-1H-4,1-benzoxazepin-7-yl)pyrrole-2-carbonitrile (PubChem CID 11361328) has the molecular formula C22H21N3O2S and a molecular weight of 391.50 g/mol. Its IUPAC name is 1-methyl-5-(2-oxo-5-propyl-5-thiophen-2-yl-1H-4,1-benzoxazepin-7-yl)pyrrole-2-carbonitrile.

Molecular Properties

Compound Name1-methyl-5-(2-oxo-5-propyl-5-thiophen-2-yl-1H-4,1-benzoxazepin-7-yl)pyrrole-2-carbonitrile
PubChem CID11361328
Molecular FormulaC22H21N3O2S
Molecular Weight391.50 g/mol
Exact Mass391.14
IUPAC Name1-methyl-5-(2-oxo-5-propyl-5-thiophen-2-yl-1H-4,1-benzoxazepin-7-yl)pyrrole-2-carbonitrile
SMILESCCCC1(c2cccs2)OCC(=O)Nc2ccc(-c3ccc(C#N)n3C)cc21
InChIInChI=1S/C22H21N3O2S/c1-3-10-22(20-5-4-11-28-20)17-12-15(19-9-7-16(13-23)25(19)2)6-8-18(17)24-21(26)14-27-22/h4-9,11-12H,3,10,14H2,1-2H3,(H,24,26)
InChIKeyXTAROWJGVVZCKA-UHFFFAOYSA-N
XLogP4.64
TPSA67.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.50
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-(2-oxo-5-propyl-5-thiophen-2-yl-1H-4,1-benzoxazepin-7-yl)pyrrole-2-carbonitrile?
The IUPAC name of 1-methyl-5-(2-oxo-5-propyl-5-thiophen-2-yl-1H-4,1-benzoxazepin-7-yl)pyrrole-2-carbonitrile (CID 11361328) is 1-methyl-5-(2-oxo-5-propyl-5-thiophen-2-yl-1H-4,1-benzoxazepin-7-yl)pyrrole-2-carbonitrile.
What is the SMILES notation for 1-methyl-5-(2-oxo-5-propyl-5-thiophen-2-yl-1H-4,1-benzoxazepin-7-yl)pyrrole-2-carbonitrile?
The canonical SMILES for 1-methyl-5-(2-oxo-5-propyl-5-thiophen-2-yl-1H-4,1-benzoxazepin-7-yl)pyrrole-2-carbonitrile is CCCC1(c2cccs2)OCC(=O)Nc2ccc(-c3ccc(C#N)n3C)cc21.
What is the InChIKey of 1-methyl-5-(2-oxo-5-propyl-5-thiophen-2-yl-1H-4,1-benzoxazepin-7-yl)pyrrole-2-carbonitrile?
The InChIKey is XTAROWJGVVZCKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O2S/c1-3-10-22(20-5-4-11-28-20)17-12-15(19-9-7-16(13-23)25(19)2)6-8-18(17)24-21(26)14-27-22/h4-9,11-12H,3,10,14H2,1-2H3,(H,24,26).
What are the key properties of 1-methyl-5-(2-oxo-5-propyl-5-thiophen-2-yl-1H-4,1-benzoxazepin-7-yl)pyrrole-2-carbonitrile?
1-methyl-5-(2-oxo-5-propyl-5-thiophen-2-yl-1H-4,1-benzoxazepin-7-yl)pyrrole-2-carbonitrile has a molecular weight of 391.50 g/mol, XLogP of 4.64, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-(2-oxo-5-propyl-5-thiophen-2-yl-1H-4,1-benzoxazepin-7-yl)pyrrole-2-carbonitrile is sourced from PubChem (CID 11361328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).