2-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-1-oxidopiperazin-1-ium-1-yl]ethanol

C20H23ClN2O2S — CID 3045686

IUPAC2-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-1-oxidopiperazin-1-ium-1-yl]ethanol
SMILES[O-][N+]1(CCO)CCN(C2Cc3ccccc3Sc3ccc(Cl)cc32)CC1
InChIInChI=1S/C20H23ClN2O2S/c21-16-5-6-20-17(14-16)18(13-15-3-1-2-4-19(15)26-20)22-7-9-23(25,10-8-22)11-12-24/h1-6,14,18,24H,7-13H2
InChIKeyHYRHYOSSMPAIJP-UHFFFAOYSA-N
MW390.94 g/mol
LogP3.71
Rot. Bonds3

About 2-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-1-oxidopiperazin-1-ium-1-yl]ethanol

2-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-1-oxidopiperazin-1-ium-1-yl]ethanol (PubChem CID 3045686) has the molecular formula C20H23ClN2O2S and a molecular weight of 390.94 g/mol. Its IUPAC name is 2-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-1-oxidopiperazin-1-ium-1-yl]ethanol.

Molecular Properties

Compound Name2-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-1-oxidopiperazin-1-ium-1-yl]ethanol
PubChem CID3045686
Molecular FormulaC20H23ClN2O2S
Molecular Weight390.94 g/mol
Exact Mass390.12
IUPAC Name2-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-1-oxidopiperazin-1-ium-1-yl]ethanol
SMILES[O-][N+]1(CCO)CCN(C2Cc3ccccc3Sc3ccc(Cl)cc32)CC1
InChIInChI=1S/C20H23ClN2O2S/c21-16-5-6-20-17(14-16)18(13-15-3-1-2-4-19(15)26-20)22-7-9-23(25,10-8-22)11-12-24/h1-6,14,18,24H,7-13H2
InChIKeyHYRHYOSSMPAIJP-UHFFFAOYSA-N
XLogP3.71
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.94
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 2-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-1-oxidopiperazin-1-ium-1-yl]ethanol with MolForge

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Related Compounds

Zuclopenthixol
CID 5311507
Octoclothepine
CID 1238
Clopenthixol
CID 12454
trans-Clopenthixol
CID 5372683
Clorotepine, (R)-
CID 6603950
Clorotepine, (S)-
CID 12765746
4-(2-Chloro-10,11-dihydrodibenzo(b,f)thiepin-10-yl)-1-piperazineethanol
CID 151604
1-(8-Chloro-10,11-dihydrodibenzo[b,f]thiepin-10-yl)-4-(3-methoxypropyl)piperazine
CID 13446805
(Z)-but-2-enedioic acid;2-[4-(3-chloro-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]ethanol
CID 44521949
Docloxythepin succinate
CID 151603
1-(2-Chloro-10,11-dihydrodibenzo(b,f)thiepin-10-yl)-4-methylpiperazine
CID 199716
1-Piperazinepropanol, 4-(8-chloro-10,11-dihydrodibenzo(b,f)thiepin-10-yl)-
CID 207620

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-1-oxidopiperazin-1-ium-1-yl]ethanol?
The IUPAC name of 2-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-1-oxidopiperazin-1-ium-1-yl]ethanol (CID 3045686) is 2-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-1-oxidopiperazin-1-ium-1-yl]ethanol.
What is the SMILES notation for 2-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-1-oxidopiperazin-1-ium-1-yl]ethanol?
The canonical SMILES for 2-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-1-oxidopiperazin-1-ium-1-yl]ethanol is [O-][N+]1(CCO)CCN(C2Cc3ccccc3Sc3ccc(Cl)cc32)CC1.
What is the InChIKey of 2-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-1-oxidopiperazin-1-ium-1-yl]ethanol?
The InChIKey is HYRHYOSSMPAIJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN2O2S/c21-16-5-6-20-17(14-16)18(13-15-3-1-2-4-19(15)26-20)22-7-9-23(25,10-8-22)11-12-24/h1-6,14,18,24H,7-13H2.
What are the key properties of 2-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-1-oxidopiperazin-1-ium-1-yl]ethanol?
2-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-1-oxidopiperazin-1-ium-1-yl]ethanol has a molecular weight of 390.94 g/mol, XLogP of 3.71, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-1-oxidopiperazin-1-ium-1-yl]ethanol is sourced from PubChem (CID 3045686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).