1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-3-thiophen-2-ylprop-2-en-1-one

C21H17NOS — CID 3502051

IUPAC1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-3-thiophen-2-ylprop-2-en-1-one
SMILESO=C(C=Cc1cccs1)N1c2ccccc2CCc2ccccc21
InChIInChI=1S/C21H17NOS/c23-21(14-13-18-8-5-15-24-18)22-19-9-3-1-6-16(19)11-12-17-7-2-4-10-20(17)22/h1-10,13-15H,11-12H2
InChIKeyQJLBIVNZVGLESN-UHFFFAOYSA-N
MW331.44 g/mol
LogP5.22
Rot. Bonds2

About 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-3-thiophen-2-ylprop-2-en-1-one

1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-3-thiophen-2-ylprop-2-en-1-one (PubChem CID 3502051) has the molecular formula C21H17NOS and a molecular weight of 331.44 g/mol. Its IUPAC name is 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-3-thiophen-2-ylprop-2-en-1-one.

Molecular Properties

Compound Name1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-3-thiophen-2-ylprop-2-en-1-one
PubChem CID3502051
Molecular FormulaC21H17NOS
Molecular Weight331.44 g/mol
Exact Mass331.10
IUPAC Name1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-3-thiophen-2-ylprop-2-en-1-one
SMILESO=C(C=Cc1cccs1)N1c2ccccc2CCc2ccccc21
InChIInChI=1S/C21H17NOS/c23-21(14-13-18-8-5-15-24-18)22-19-9-3-1-6-16(19)11-12-17-7-2-4-10-20(17)22/h1-10,13-15H,11-12H2
InChIKeyQJLBIVNZVGLESN-UHFFFAOYSA-N
XLogP5.22
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.44
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-3-thiophen-2-ylprop-2-en-1-one?
The IUPAC name of 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-3-thiophen-2-ylprop-2-en-1-one (CID 3502051) is 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-3-thiophen-2-ylprop-2-en-1-one.
What is the SMILES notation for 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-3-thiophen-2-ylprop-2-en-1-one?
The canonical SMILES for 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-3-thiophen-2-ylprop-2-en-1-one is O=C(C=Cc1cccs1)N1c2ccccc2CCc2ccccc21.
What is the InChIKey of 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-3-thiophen-2-ylprop-2-en-1-one?
The InChIKey is QJLBIVNZVGLESN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17NOS/c23-21(14-13-18-8-5-15-24-18)22-19-9-3-1-6-16(19)11-12-17-7-2-4-10-20(17)22/h1-10,13-15H,11-12H2.
What are the key properties of 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-3-thiophen-2-ylprop-2-en-1-one?
1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-3-thiophen-2-ylprop-2-en-1-one has a molecular weight of 331.44 g/mol, XLogP of 5.22, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-3-thiophen-2-ylprop-2-en-1-one is sourced from PubChem (CID 3502051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).