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

C20H23ClN2OS — CID 3038743

IUPAC2-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]ethanol
SMILESOCCN1CCN(C2Cc3ccccc3Sc3ccc(Cl)cc32)CC1
InChIInChI=1S/C20H23ClN2OS/c21-16-5-6-20-17(14-16)18(13-15-3-1-2-4-19(15)25-20)23-9-7-22(8-10-23)11-12-24/h1-6,14,18,24H,7-13H2
InChIKeyPVUHXHTYYBAJFF-UHFFFAOYSA-N
MW374.94 g/mol
LogP3.70
Rot. Bonds3

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

2-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]ethanol (PubChem CID 3038743) has the molecular formula C20H23ClN2OS and a molecular weight of 374.94 g/mol. Its IUPAC name is 2-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]ethanol.

Molecular Properties

Compound Name2-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]ethanol
PubChem CID3038743
Molecular FormulaC20H23ClN2OS
Molecular Weight374.94 g/mol
Exact Mass374.12
IUPAC Name2-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]ethanol
SMILESOCCN1CCN(C2Cc3ccccc3Sc3ccc(Cl)cc32)CC1
InChIInChI=1S/C20H23ClN2OS/c21-16-5-6-20-17(14-16)18(13-15-3-1-2-4-19(15)25-20)23-9-7-22(8-10-23)11-12-24/h1-6,14,18,24H,7-13H2
InChIKeyPVUHXHTYYBAJFF-UHFFFAOYSA-N
XLogP3.70
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.94
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Launch Full Analysis

Related Compounds

3-chloro-5-[4-(2-hydroxyethyl)piperazin-1-yl]-5,6-dihydrobenzo[b][1]benzothiepin-9-ol;hydrate;dihydrochloride
CID 71405109
2-[3-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propyl]guanidine
CID 50851943
1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-(3-methoxypropyl)piperazine
CID 3063533
1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-[2-(4-fluorophenyl)ethyl]piperazine;hydrochloride
CID 24842022
1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-(2-phenylethyl)piperazine;methanesulfonic acid
CID 3042430
2-[4-(3-methyl-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazin-1-yl]ethanol
CID 3055927
1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-[2-(4-fluorophenoxy)ethyl]piperazine
CID 3060051
2-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]ethyl 2-hydroxy-2-phenylacetate
CID 3070440
1-[(6S)-3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl]-4-[(6R)-3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl]piperazine
CID 9499645
1,4-bis(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazine
CID 3055980
2-[4-(2-methoxy-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazin-1-yl]ethanol;hydrochloride
CID 44533130
N-[(6R)-3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl]-2-[4-(2-hydroxyethyl)piperazin-1-yl]acetamide
CID 97498811

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]ethanol?
The IUPAC name of 2-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]ethanol (CID 3038743) is 2-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]ethanol.
What is the SMILES notation for 2-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]ethanol?
The canonical SMILES for 2-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]ethanol is OCCN1CCN(C2Cc3ccccc3Sc3ccc(Cl)cc32)CC1.
What is the InChIKey of 2-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]ethanol?
The InChIKey is PVUHXHTYYBAJFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN2OS/c21-16-5-6-20-17(14-16)18(13-15-3-1-2-4-19(15)25-20)23-9-7-22(8-10-23)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)piperazin-1-yl]ethanol?
2-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]ethanol has a molecular weight of 374.94 g/mol, XLogP of 3.70, 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)piperazin-1-yl]ethanol is sourced from PubChem (CID 3038743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).