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

C22H21N3O2S — CID 11474806

IUPAC1-methyl-5-(2-oxo-5-propan-2-yl-5-thiophen-2-yl-1H-4,1-benzoxazepin-7-yl)pyrrole-2-carbonitrile
SMILESCC(C)C1(c2cccs2)OCC(=O)Nc2ccc(-c3ccc(C#N)n3C)cc21
InChIInChI=1S/C22H21N3O2S/c1-14(2)22(20-5-4-10-28-20)17-11-15(19-9-7-16(12-23)25(19)3)6-8-18(17)24-21(26)13-27-22/h4-11,14H,13H2,1-3H3,(H,24,26)
InChIKeyOMPAXBGTKFDCJZ-UHFFFAOYSA-N
MW391.50 g/mol
LogP4.49
Rot. Bonds3

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

1-methyl-5-(2-oxo-5-propan-2-yl-5-thiophen-2-yl-1H-4,1-benzoxazepin-7-yl)pyrrole-2-carbonitrile (PubChem CID 11474806) has the molecular formula C22H21N3O2S and a molecular weight of 391.50 g/mol. Its IUPAC name is 1-methyl-5-(2-oxo-5-propan-2-yl-5-thiophen-2-yl-1H-4,1-benzoxazepin-7-yl)pyrrole-2-carbonitrile.

Molecular Properties

Compound Name1-methyl-5-(2-oxo-5-propan-2-yl-5-thiophen-2-yl-1H-4,1-benzoxazepin-7-yl)pyrrole-2-carbonitrile
PubChem CID11474806
Molecular FormulaC22H21N3O2S
Molecular Weight391.50 g/mol
Exact Mass391.14
IUPAC Name1-methyl-5-(2-oxo-5-propan-2-yl-5-thiophen-2-yl-1H-4,1-benzoxazepin-7-yl)pyrrole-2-carbonitrile
SMILESCC(C)C1(c2cccs2)OCC(=O)Nc2ccc(-c3ccc(C#N)n3C)cc21
InChIInChI=1S/C22H21N3O2S/c1-14(2)22(20-5-4-10-28-20)17-11-15(19-9-7-16(12-23)25(19)3)6-8-18(17)24-21(26)13-27-22/h4-11,14H,13H2,1-3H3,(H,24,26)
InChIKeyOMPAXBGTKFDCJZ-UHFFFAOYSA-N
XLogP4.49
TPSA67.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.50
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-methyl-5-(2-oxo-5-propan-2-yl-5-thiophen-2-yl-1H-4,1-benzoxazepin-7-yl)pyrrole-2-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-(2-oxo-5-propan-2-yl-5-thiophen-2-yl-1H-4,1-benzoxazepin-7-yl)pyrrole-2-carbonitrile?
The IUPAC name of 1-methyl-5-(2-oxo-5-propan-2-yl-5-thiophen-2-yl-1H-4,1-benzoxazepin-7-yl)pyrrole-2-carbonitrile (CID 11474806) is 1-methyl-5-(2-oxo-5-propan-2-yl-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-propan-2-yl-5-thiophen-2-yl-1H-4,1-benzoxazepin-7-yl)pyrrole-2-carbonitrile?
The canonical SMILES for 1-methyl-5-(2-oxo-5-propan-2-yl-5-thiophen-2-yl-1H-4,1-benzoxazepin-7-yl)pyrrole-2-carbonitrile is CC(C)C1(c2cccs2)OCC(=O)Nc2ccc(-c3ccc(C#N)n3C)cc21.
What is the InChIKey of 1-methyl-5-(2-oxo-5-propan-2-yl-5-thiophen-2-yl-1H-4,1-benzoxazepin-7-yl)pyrrole-2-carbonitrile?
The InChIKey is OMPAXBGTKFDCJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O2S/c1-14(2)22(20-5-4-10-28-20)17-11-15(19-9-7-16(12-23)25(19)3)6-8-18(17)24-21(26)13-27-22/h4-11,14H,13H2,1-3H3,(H,24,26).
What are the key properties of 1-methyl-5-(2-oxo-5-propan-2-yl-5-thiophen-2-yl-1H-4,1-benzoxazepin-7-yl)pyrrole-2-carbonitrile?
1-methyl-5-(2-oxo-5-propan-2-yl-5-thiophen-2-yl-1H-4,1-benzoxazepin-7-yl)pyrrole-2-carbonitrile has a molecular weight of 391.50 g/mol, XLogP of 4.49, 3 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-propan-2-yl-5-thiophen-2-yl-1H-4,1-benzoxazepin-7-yl)pyrrole-2-carbonitrile is sourced from PubChem (CID 11474806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).