2-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-4,5-dihydro-1H-imidazole

C17H16N2S — CID 11834943

IUPAC2-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-4,5-dihydro-1H-imidazole
SMILESc1ccc2c(c1)CSc1ccccc1C2C1=NCCN1
InChIInChI=1S/C17H16N2S/c1-2-6-13-12(5-1)11-20-15-8-4-3-7-14(15)16(13)17-18-9-10-19-17/h1-8,16H,9-11H2,(H,18,19)
InChIKeyHBQNDKWJHWTOSZ-UHFFFAOYSA-N
MW280.40 g/mol
LogP3.43
Rot. Bonds1

About 2-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-4,5-dihydro-1H-imidazole

2-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-4,5-dihydro-1H-imidazole (PubChem CID 11834943) has the molecular formula C17H16N2S and a molecular weight of 280.40 g/mol. Its IUPAC name is 2-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-4,5-dihydro-1H-imidazole.

Molecular Properties

Compound Name2-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-4,5-dihydro-1H-imidazole
PubChem CID11834943
Molecular FormulaC17H16N2S
Molecular Weight280.40 g/mol
Exact Mass280.10
IUPAC Name2-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-4,5-dihydro-1H-imidazole
SMILESc1ccc2c(c1)CSc1ccccc1C2C1=NCCN1
InChIInChI=1S/C17H16N2S/c1-2-6-13-12(5-1)11-20-15-8-4-3-7-14(15)16(13)17-18-9-10-19-17/h1-8,16H,9-11H2,(H,18,19)
InChIKeyHBQNDKWJHWTOSZ-UHFFFAOYSA-N
XLogP3.43
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.40
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-4,5-dihydro-1H-imidazole?
The IUPAC name of 2-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-4,5-dihydro-1H-imidazole (CID 11834943) is 2-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-4,5-dihydro-1H-imidazole.
What is the SMILES notation for 2-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-4,5-dihydro-1H-imidazole?
The canonical SMILES for 2-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-4,5-dihydro-1H-imidazole is c1ccc2c(c1)CSc1ccccc1C2C1=NCCN1.
What is the InChIKey of 2-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-4,5-dihydro-1H-imidazole?
The InChIKey is HBQNDKWJHWTOSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2S/c1-2-6-13-12(5-1)11-20-15-8-4-3-7-14(15)16(13)17-18-9-10-19-17/h1-8,16H,9-11H2,(H,18,19).
What are the key properties of 2-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-4,5-dihydro-1H-imidazole?
2-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-4,5-dihydro-1H-imidazole has a molecular weight of 280.40 g/mol, XLogP of 3.43, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-4,5-dihydro-1H-imidazole is sourced from PubChem (CID 11834943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).