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

C20H17N3O2S — CID 11279959

IUPAC1-methyl-5-(5-methyl-2-oxo-5-thiophen-3-yl-1H-4,1-benzoxazepin-7-yl)pyrrole-2-carbonitrile
SMILESCn1c(C#N)ccc1-c1ccc2c(c1)C(C)(c1ccsc1)OCC(=O)N2
InChIInChI=1S/C20H17N3O2S/c1-20(14-7-8-26-12-14)16-9-13(18-6-4-15(10-21)23(18)2)3-5-17(16)22-19(24)11-25-20/h3-9,12H,11H2,1-2H3,(H,22,24)
InChIKeyOPPYDCXBDREGJT-UHFFFAOYSA-N
MW363.44 g/mol
LogP3.86
Rot. Bonds2

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

1-methyl-5-(5-methyl-2-oxo-5-thiophen-3-yl-1H-4,1-benzoxazepin-7-yl)pyrrole-2-carbonitrile (PubChem CID 11279959) has the molecular formula C20H17N3O2S and a molecular weight of 363.44 g/mol. Its IUPAC name is 1-methyl-5-(5-methyl-2-oxo-5-thiophen-3-yl-1H-4,1-benzoxazepin-7-yl)pyrrole-2-carbonitrile.

Molecular Properties

Compound Name1-methyl-5-(5-methyl-2-oxo-5-thiophen-3-yl-1H-4,1-benzoxazepin-7-yl)pyrrole-2-carbonitrile
PubChem CID11279959
Molecular FormulaC20H17N3O2S
Molecular Weight363.44 g/mol
Exact Mass363.10
IUPAC Name1-methyl-5-(5-methyl-2-oxo-5-thiophen-3-yl-1H-4,1-benzoxazepin-7-yl)pyrrole-2-carbonitrile
SMILESCn1c(C#N)ccc1-c1ccc2c(c1)C(C)(c1ccsc1)OCC(=O)N2
InChIInChI=1S/C20H17N3O2S/c1-20(14-7-8-26-12-14)16-9-13(18-6-4-15(10-21)23(18)2)3-5-17(16)22-19(24)11-25-20/h3-9,12H,11H2,1-2H3,(H,22,24)
InChIKeyOPPYDCXBDREGJT-UHFFFAOYSA-N
XLogP3.86
TPSA67.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-(5-methyl-2-oxo-5-thiophen-3-yl-1H-4,1-benzoxazepin-7-yl)pyrrole-2-carbonitrile?
The IUPAC name of 1-methyl-5-(5-methyl-2-oxo-5-thiophen-3-yl-1H-4,1-benzoxazepin-7-yl)pyrrole-2-carbonitrile (CID 11279959) is 1-methyl-5-(5-methyl-2-oxo-5-thiophen-3-yl-1H-4,1-benzoxazepin-7-yl)pyrrole-2-carbonitrile.
What is the SMILES notation for 1-methyl-5-(5-methyl-2-oxo-5-thiophen-3-yl-1H-4,1-benzoxazepin-7-yl)pyrrole-2-carbonitrile?
The canonical SMILES for 1-methyl-5-(5-methyl-2-oxo-5-thiophen-3-yl-1H-4,1-benzoxazepin-7-yl)pyrrole-2-carbonitrile is Cn1c(C#N)ccc1-c1ccc2c(c1)C(C)(c1ccsc1)OCC(=O)N2.
What is the InChIKey of 1-methyl-5-(5-methyl-2-oxo-5-thiophen-3-yl-1H-4,1-benzoxazepin-7-yl)pyrrole-2-carbonitrile?
The InChIKey is OPPYDCXBDREGJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O2S/c1-20(14-7-8-26-12-14)16-9-13(18-6-4-15(10-21)23(18)2)3-5-17(16)22-19(24)11-25-20/h3-9,12H,11H2,1-2H3,(H,22,24).
What are the key properties of 1-methyl-5-(5-methyl-2-oxo-5-thiophen-3-yl-1H-4,1-benzoxazepin-7-yl)pyrrole-2-carbonitrile?
1-methyl-5-(5-methyl-2-oxo-5-thiophen-3-yl-1H-4,1-benzoxazepin-7-yl)pyrrole-2-carbonitrile has a molecular weight of 363.44 g/mol, XLogP of 3.86, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-(5-methyl-2-oxo-5-thiophen-3-yl-1H-4,1-benzoxazepin-7-yl)pyrrole-2-carbonitrile is sourced from PubChem (CID 11279959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).