5-(5-methyl-2-oxo-5-thiophen-3-yl-1H-4,1-benzoxazepin-7-yl)-1H-pyrrole-2-carbonitrile

C19H15N3O2S — CID 11221807

IUPAC5-(5-methyl-2-oxo-5-thiophen-3-yl-1H-4,1-benzoxazepin-7-yl)-1H-pyrrole-2-carbonitrile
SMILESCC1(c2ccsc2)OCC(=O)Nc2ccc(-c3ccc(C#N)[nH]3)cc21
InChIInChI=1S/C19H15N3O2S/c1-19(13-6-7-25-11-13)15-8-12(16-5-3-14(9-20)21-16)2-4-17(15)22-18(23)10-24-19/h2-8,11,21H,10H2,1H3,(H,22,23)
InChIKeyNMFFKMGRIJPQTE-UHFFFAOYSA-N
MW349.42 g/mol
LogP3.85
Rot. Bonds2

About 5-(5-methyl-2-oxo-5-thiophen-3-yl-1H-4,1-benzoxazepin-7-yl)-1H-pyrrole-2-carbonitrile

5-(5-methyl-2-oxo-5-thiophen-3-yl-1H-4,1-benzoxazepin-7-yl)-1H-pyrrole-2-carbonitrile (PubChem CID 11221807) has the molecular formula C19H15N3O2S and a molecular weight of 349.42 g/mol. Its IUPAC name is 5-(5-methyl-2-oxo-5-thiophen-3-yl-1H-4,1-benzoxazepin-7-yl)-1H-pyrrole-2-carbonitrile.

Molecular Properties

Compound Name5-(5-methyl-2-oxo-5-thiophen-3-yl-1H-4,1-benzoxazepin-7-yl)-1H-pyrrole-2-carbonitrile
PubChem CID11221807
Molecular FormulaC19H15N3O2S
Molecular Weight349.42 g/mol
Exact Mass349.09
IUPAC Name5-(5-methyl-2-oxo-5-thiophen-3-yl-1H-4,1-benzoxazepin-7-yl)-1H-pyrrole-2-carbonitrile
SMILESCC1(c2ccsc2)OCC(=O)Nc2ccc(-c3ccc(C#N)[nH]3)cc21
InChIInChI=1S/C19H15N3O2S/c1-19(13-6-7-25-11-13)15-8-12(16-5-3-14(9-20)21-16)2-4-17(15)22-18(23)10-24-19/h2-8,11,21H,10H2,1H3,(H,22,23)
InChIKeyNMFFKMGRIJPQTE-UHFFFAOYSA-N
XLogP3.85
TPSA77.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.42
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(5-methyl-2-oxo-5-thiophen-3-yl-1H-4,1-benzoxazepin-7-yl)-1H-pyrrole-2-carbonitrile?
The IUPAC name of 5-(5-methyl-2-oxo-5-thiophen-3-yl-1H-4,1-benzoxazepin-7-yl)-1H-pyrrole-2-carbonitrile (CID 11221807) is 5-(5-methyl-2-oxo-5-thiophen-3-yl-1H-4,1-benzoxazepin-7-yl)-1H-pyrrole-2-carbonitrile.
What is the SMILES notation for 5-(5-methyl-2-oxo-5-thiophen-3-yl-1H-4,1-benzoxazepin-7-yl)-1H-pyrrole-2-carbonitrile?
The canonical SMILES for 5-(5-methyl-2-oxo-5-thiophen-3-yl-1H-4,1-benzoxazepin-7-yl)-1H-pyrrole-2-carbonitrile is CC1(c2ccsc2)OCC(=O)Nc2ccc(-c3ccc(C#N)[nH]3)cc21.
What is the InChIKey of 5-(5-methyl-2-oxo-5-thiophen-3-yl-1H-4,1-benzoxazepin-7-yl)-1H-pyrrole-2-carbonitrile?
The InChIKey is NMFFKMGRIJPQTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3O2S/c1-19(13-6-7-25-11-13)15-8-12(16-5-3-14(9-20)21-16)2-4-17(15)22-18(23)10-24-19/h2-8,11,21H,10H2,1H3,(H,22,23).
What are the key properties of 5-(5-methyl-2-oxo-5-thiophen-3-yl-1H-4,1-benzoxazepin-7-yl)-1H-pyrrole-2-carbonitrile?
5-(5-methyl-2-oxo-5-thiophen-3-yl-1H-4,1-benzoxazepin-7-yl)-1H-pyrrole-2-carbonitrile has a molecular weight of 349.42 g/mol, XLogP of 3.85, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-methyl-2-oxo-5-thiophen-3-yl-1H-4,1-benzoxazepin-7-yl)-1H-pyrrole-2-carbonitrile is sourced from PubChem (CID 11221807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).