4-(5-ethyl-2-oxo-5-thiophen-2-yl-1H-4,1-benzoxazepin-7-yl)thiophene-2-carbonitrile

C20H16N2O2S2 — CID 44585552

IUPAC4-(5-ethyl-2-oxo-5-thiophen-2-yl-1H-4,1-benzoxazepin-7-yl)thiophene-2-carbonitrile
SMILESCCC1(c2cccs2)OCC(=O)Nc2ccc(-c3csc(C#N)c3)cc21
InChIInChI=1S/C20H16N2O2S2/c1-2-20(18-4-3-7-25-18)16-9-13(14-8-15(10-21)26-12-14)5-6-17(16)22-19(23)11-24-20/h3-9,12H,2,11H2,1H3,(H,22,23)
InChIKeySMNXTWWTMYQOAE-UHFFFAOYSA-N
MW380.49 g/mol
LogP4.97
Rot. Bonds3

About 4-(5-ethyl-2-oxo-5-thiophen-2-yl-1H-4,1-benzoxazepin-7-yl)thiophene-2-carbonitrile

4-(5-ethyl-2-oxo-5-thiophen-2-yl-1H-4,1-benzoxazepin-7-yl)thiophene-2-carbonitrile (PubChem CID 44585552) has the molecular formula C20H16N2O2S2 and a molecular weight of 380.49 g/mol. Its IUPAC name is 4-(5-ethyl-2-oxo-5-thiophen-2-yl-1H-4,1-benzoxazepin-7-yl)thiophene-2-carbonitrile.

Molecular Properties

Compound Name4-(5-ethyl-2-oxo-5-thiophen-2-yl-1H-4,1-benzoxazepin-7-yl)thiophene-2-carbonitrile
PubChem CID44585552
Molecular FormulaC20H16N2O2S2
Molecular Weight380.49 g/mol
Exact Mass380.07
IUPAC Name4-(5-ethyl-2-oxo-5-thiophen-2-yl-1H-4,1-benzoxazepin-7-yl)thiophene-2-carbonitrile
SMILESCCC1(c2cccs2)OCC(=O)Nc2ccc(-c3csc(C#N)c3)cc21
InChIInChI=1S/C20H16N2O2S2/c1-2-20(18-4-3-7-25-18)16-9-13(14-8-15(10-21)26-12-14)5-6-17(16)22-19(23)11-24-20/h3-9,12H,2,11H2,1H3,(H,22,23)
InChIKeySMNXTWWTMYQOAE-UHFFFAOYSA-N
XLogP4.97
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(5-ethyl-2-oxo-5-thiophen-2-yl-1H-4,1-benzoxazepin-7-yl)thiophene-2-carbonitrile?
The IUPAC name of 4-(5-ethyl-2-oxo-5-thiophen-2-yl-1H-4,1-benzoxazepin-7-yl)thiophene-2-carbonitrile (CID 44585552) is 4-(5-ethyl-2-oxo-5-thiophen-2-yl-1H-4,1-benzoxazepin-7-yl)thiophene-2-carbonitrile.
What is the SMILES notation for 4-(5-ethyl-2-oxo-5-thiophen-2-yl-1H-4,1-benzoxazepin-7-yl)thiophene-2-carbonitrile?
The canonical SMILES for 4-(5-ethyl-2-oxo-5-thiophen-2-yl-1H-4,1-benzoxazepin-7-yl)thiophene-2-carbonitrile is CCC1(c2cccs2)OCC(=O)Nc2ccc(-c3csc(C#N)c3)cc21.
What is the InChIKey of 4-(5-ethyl-2-oxo-5-thiophen-2-yl-1H-4,1-benzoxazepin-7-yl)thiophene-2-carbonitrile?
The InChIKey is SMNXTWWTMYQOAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O2S2/c1-2-20(18-4-3-7-25-18)16-9-13(14-8-15(10-21)26-12-14)5-6-17(16)22-19(23)11-24-20/h3-9,12H,2,11H2,1H3,(H,22,23).
What are the key properties of 4-(5-ethyl-2-oxo-5-thiophen-2-yl-1H-4,1-benzoxazepin-7-yl)thiophene-2-carbonitrile?
4-(5-ethyl-2-oxo-5-thiophen-2-yl-1H-4,1-benzoxazepin-7-yl)thiophene-2-carbonitrile has a molecular weight of 380.49 g/mol, XLogP of 4.97, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-ethyl-2-oxo-5-thiophen-2-yl-1H-4,1-benzoxazepin-7-yl)thiophene-2-carbonitrile is sourced from PubChem (CID 44585552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).