1-[(5R)-1-ethyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]-4-methylpiperazine-1,4-diium

C21H28N2S+2 — CID 6947977

IUPAC1-[(5R)-1-ethyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]-4-methylpiperazine-1,4-diium
SMILESCCc1cccc2c1Sc1ccccc1C[C@H]2[NH+]1CC[NH+](C)CC1
InChIInChI=1S/C21H26N2S/c1-3-16-8-6-9-18-19(23-13-11-22(2)12-14-23)15-17-7-4-5-10-20(17)24-21(16)18/h4-10,19H,3,11-15H2,1-2H3/p+2/t19-/m1/s1
InChIKeyLVLNODDWMIJOHQ-LJQANCHMSA-P
MW340.54 g/mol
LogP1.41
Rot. Bonds2

About 1-[(5R)-1-ethyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]-4-methylpiperazine-1,4-diium

1-[(5R)-1-ethyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]-4-methylpiperazine-1,4-diium (PubChem CID 6947977) has the molecular formula C21H28N2S+2 and a molecular weight of 340.54 g/mol. Its IUPAC name is 1-[(5R)-1-ethyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]-4-methylpiperazine-1,4-diium.

Molecular Properties

Compound Name1-[(5R)-1-ethyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]-4-methylpiperazine-1,4-diium
PubChem CID6947977
Molecular FormulaC21H28N2S+2
Molecular Weight340.54 g/mol
Exact Mass340.20
IUPAC Name1-[(5R)-1-ethyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]-4-methylpiperazine-1,4-diium
SMILESCCc1cccc2c1Sc1ccccc1C[C@H]2[NH+]1CC[NH+](C)CC1
InChIInChI=1S/C21H26N2S/c1-3-16-8-6-9-18-19(23-13-11-22(2)12-14-23)15-17-7-4-5-10-20(17)24-21(16)18/h4-10,19H,3,11-15H2,1-2H3/p+2/t19-/m1/s1
InChIKeyLVLNODDWMIJOHQ-LJQANCHMSA-P
XLogP1.41
TPSA8.88 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.54
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Analyze 1-[(5R)-1-ethyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]-4-methylpiperazine-1,4-diium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(5S)-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperidin-1-ium
CID 6947800
1-[(6R)-2-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl]-4-methylpiperazine-1,4-diium
CID 6947921
bis(1-(1-ethyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine);methanesulfonic acid;hydrate
CID 24842179
ethane;5-methyl-5,6-dihydrobenzo[b][1]benzothiepine
CID 90870918
(5R)-5-chloro-5,6-dihydrobenzo[b][1]benzothiepine
CID 86310640
N,N-dimethyl-11,12-dihydro-10H-benzo[b][1]benzothiocin-11-amine;hydrochloride
CID 19864647
1-[(5R)-1-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazine
CID 827289
bis(2,4-diethyl-9H-thioxanthen-1-yl)methanone
CID 174555827
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2,6-diethylaniline
CID 66418127
1-[(10R)-5,10-dihydrothieno[2,3-c][2]benzothiepin-10-yl]-4-methylpiperazine-1,4-diium
CID 6947806
(2S)-2-[(2S)-2,3-dihydro-1-benzothiophen-2-yl]-2,3-dihydro-1-benzothiophene
CID 11149916
2-ethyl-2,3-dihydro-1-benzothiophene
CID 13010667

Frequently Asked Questions

What is the IUPAC name of 1-[(5R)-1-ethyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]-4-methylpiperazine-1,4-diium?
The IUPAC name of 1-[(5R)-1-ethyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]-4-methylpiperazine-1,4-diium (CID 6947977) is 1-[(5R)-1-ethyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]-4-methylpiperazine-1,4-diium.
What is the SMILES notation for 1-[(5R)-1-ethyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]-4-methylpiperazine-1,4-diium?
The canonical SMILES for 1-[(5R)-1-ethyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]-4-methylpiperazine-1,4-diium is CCc1cccc2c1Sc1ccccc1C[C@H]2[NH+]1CC[NH+](C)CC1.
What is the InChIKey of 1-[(5R)-1-ethyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]-4-methylpiperazine-1,4-diium?
The InChIKey is LVLNODDWMIJOHQ-LJQANCHMSA-P. The full InChI is InChI=1S/C21H26N2S/c1-3-16-8-6-9-18-19(23-13-11-22(2)12-14-23)15-17-7-4-5-10-20(17)24-21(16)18/h4-10,19H,3,11-15H2,1-2H3/p+2/t19-/m1/s1.
What are the key properties of 1-[(5R)-1-ethyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]-4-methylpiperazine-1,4-diium?
1-[(5R)-1-ethyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]-4-methylpiperazine-1,4-diium has a molecular weight of 340.54 g/mol, XLogP of 1.41, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5R)-1-ethyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]-4-methylpiperazine-1,4-diium is sourced from PubChem (CID 6947977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).