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

C21H19N3O2S — CID 11360922

IUPAC5-(1,5-dimethyl-2-oxo-5-thiophen-2-yl-4,1-benzoxazepin-7-yl)-1-methylpyrrole-2-carbonitrile
SMILESCN1C(=O)COC(C)(c2cccs2)c2cc(-c3ccc(C#N)n3C)ccc21
InChIInChI=1S/C21H19N3O2S/c1-21(19-5-4-10-27-19)16-11-14(17-9-7-15(12-22)23(17)2)6-8-18(16)24(3)20(25)13-26-21/h4-11H,13H2,1-3H3
InChIKeyQFQGXJAEODJCRS-UHFFFAOYSA-N
MW377.47 g/mol
LogP3.88
Rot. Bonds2

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

5-(1,5-dimethyl-2-oxo-5-thiophen-2-yl-4,1-benzoxazepin-7-yl)-1-methylpyrrole-2-carbonitrile (PubChem CID 11360922) has the molecular formula C21H19N3O2S and a molecular weight of 377.47 g/mol. Its IUPAC name is 5-(1,5-dimethyl-2-oxo-5-thiophen-2-yl-4,1-benzoxazepin-7-yl)-1-methylpyrrole-2-carbonitrile.

Molecular Properties

Compound Name5-(1,5-dimethyl-2-oxo-5-thiophen-2-yl-4,1-benzoxazepin-7-yl)-1-methylpyrrole-2-carbonitrile
PubChem CID11360922
Molecular FormulaC21H19N3O2S
Molecular Weight377.47 g/mol
Exact Mass377.12
IUPAC Name5-(1,5-dimethyl-2-oxo-5-thiophen-2-yl-4,1-benzoxazepin-7-yl)-1-methylpyrrole-2-carbonitrile
SMILESCN1C(=O)COC(C)(c2cccs2)c2cc(-c3ccc(C#N)n3C)ccc21
InChIInChI=1S/C21H19N3O2S/c1-21(19-5-4-10-27-19)16-11-14(17-9-7-15(12-22)23(17)2)6-8-18(16)24(3)20(25)13-26-21/h4-11H,13H2,1-3H3
InChIKeyQFQGXJAEODJCRS-UHFFFAOYSA-N
XLogP3.88
TPSA58.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.47
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(1,5-dimethyl-2-oxo-5-thiophen-2-yl-4,1-benzoxazepin-7-yl)-1-methylpyrrole-2-carbonitrile?
The IUPAC name of 5-(1,5-dimethyl-2-oxo-5-thiophen-2-yl-4,1-benzoxazepin-7-yl)-1-methylpyrrole-2-carbonitrile (CID 11360922) is 5-(1,5-dimethyl-2-oxo-5-thiophen-2-yl-4,1-benzoxazepin-7-yl)-1-methylpyrrole-2-carbonitrile.
What is the SMILES notation for 5-(1,5-dimethyl-2-oxo-5-thiophen-2-yl-4,1-benzoxazepin-7-yl)-1-methylpyrrole-2-carbonitrile?
The canonical SMILES for 5-(1,5-dimethyl-2-oxo-5-thiophen-2-yl-4,1-benzoxazepin-7-yl)-1-methylpyrrole-2-carbonitrile is CN1C(=O)COC(C)(c2cccs2)c2cc(-c3ccc(C#N)n3C)ccc21.
What is the InChIKey of 5-(1,5-dimethyl-2-oxo-5-thiophen-2-yl-4,1-benzoxazepin-7-yl)-1-methylpyrrole-2-carbonitrile?
The InChIKey is QFQGXJAEODJCRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O2S/c1-21(19-5-4-10-27-19)16-11-14(17-9-7-15(12-22)23(17)2)6-8-18(16)24(3)20(25)13-26-21/h4-11H,13H2,1-3H3.
What are the key properties of 5-(1,5-dimethyl-2-oxo-5-thiophen-2-yl-4,1-benzoxazepin-7-yl)-1-methylpyrrole-2-carbonitrile?
5-(1,5-dimethyl-2-oxo-5-thiophen-2-yl-4,1-benzoxazepin-7-yl)-1-methylpyrrole-2-carbonitrile has a molecular weight of 377.47 g/mol, XLogP of 3.88, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,5-dimethyl-2-oxo-5-thiophen-2-yl-4,1-benzoxazepin-7-yl)-1-methylpyrrole-2-carbonitrile is sourced from PubChem (CID 11360922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).