1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-(5-thiophen-2-yltetrazol-2-yl)ethanone

C21H17N5OS — CID 1175396

IUPAC1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-(5-thiophen-2-yltetrazol-2-yl)ethanone
SMILESO=C(Cn1nnc(-c2cccs2)n1)N1c2ccccc2CCc2ccccc21
InChIInChI=1S/C21H17N5OS/c27-20(14-25-23-21(22-24-25)19-10-5-13-28-19)26-17-8-3-1-6-15(17)11-12-16-7-2-4-9-18(16)26/h1-10,13H,11-12,14H2
InChIKeyVBHRPOIMDDGBBM-UHFFFAOYSA-N
MW387.47 g/mol
LogP3.87
Rot. Bonds3

About 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-(5-thiophen-2-yltetrazol-2-yl)ethanone

1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-(5-thiophen-2-yltetrazol-2-yl)ethanone (PubChem CID 1175396) has the molecular formula C21H17N5OS and a molecular weight of 387.47 g/mol. Its IUPAC name is 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-(5-thiophen-2-yltetrazol-2-yl)ethanone.

Molecular Properties

Compound Name1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-(5-thiophen-2-yltetrazol-2-yl)ethanone
PubChem CID1175396
Molecular FormulaC21H17N5OS
Molecular Weight387.47 g/mol
Exact Mass387.12
IUPAC Name1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-(5-thiophen-2-yltetrazol-2-yl)ethanone
SMILESO=C(Cn1nnc(-c2cccs2)n1)N1c2ccccc2CCc2ccccc21
InChIInChI=1S/C21H17N5OS/c27-20(14-25-23-21(22-24-25)19-10-5-13-28-19)26-17-8-3-1-6-15(17)11-12-16-7-2-4-9-18(16)26/h1-10,13H,11-12,14H2
InChIKeyVBHRPOIMDDGBBM-UHFFFAOYSA-N
XLogP3.87
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.47
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-(5-thiophen-2-yltetrazol-2-yl)ethanone?
The IUPAC name of 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-(5-thiophen-2-yltetrazol-2-yl)ethanone (CID 1175396) is 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-(5-thiophen-2-yltetrazol-2-yl)ethanone.
What is the SMILES notation for 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-(5-thiophen-2-yltetrazol-2-yl)ethanone?
The canonical SMILES for 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-(5-thiophen-2-yltetrazol-2-yl)ethanone is O=C(Cn1nnc(-c2cccs2)n1)N1c2ccccc2CCc2ccccc21.
What is the InChIKey of 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-(5-thiophen-2-yltetrazol-2-yl)ethanone?
The InChIKey is VBHRPOIMDDGBBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N5OS/c27-20(14-25-23-21(22-24-25)19-10-5-13-28-19)26-17-8-3-1-6-15(17)11-12-16-7-2-4-9-18(16)26/h1-10,13H,11-12,14H2.
What are the key properties of 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-(5-thiophen-2-yltetrazol-2-yl)ethanone?
1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-(5-thiophen-2-yltetrazol-2-yl)ethanone has a molecular weight of 387.47 g/mol, XLogP of 3.87, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-(5-thiophen-2-yltetrazol-2-yl)ethanone is sourced from PubChem (CID 1175396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).