2-[4-(3-chloro-11-oxo-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazin-1-yl]ethanol

C20H23ClN2O2S — CID 3055984

IUPAC2-[4-(3-chloro-11-oxo-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazin-1-yl]ethanol
SMILESO=S1c2ccc(Cl)cc2CC(N2CCN(CCO)CC2)c2ccccc21
InChIInChI=1S/C20H23ClN2O2S/c21-16-5-6-19-15(13-16)14-18(17-3-1-2-4-20(17)26(19)25)23-9-7-22(8-10-23)11-12-24/h1-6,13,18,24H,7-12,14H2
InChIKeyHXFVEGJUJYYZBI-UHFFFAOYSA-N
MW390.94 g/mol
LogP2.71
Rot. Bonds3

About 2-[4-(3-chloro-11-oxo-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazin-1-yl]ethanol

2-[4-(3-chloro-11-oxo-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazin-1-yl]ethanol (PubChem CID 3055984) has the molecular formula C20H23ClN2O2S and a molecular weight of 390.94 g/mol. Its IUPAC name is 2-[4-(3-chloro-11-oxo-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazin-1-yl]ethanol.

Molecular Properties

Compound Name2-[4-(3-chloro-11-oxo-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazin-1-yl]ethanol
PubChem CID3055984
Molecular FormulaC20H23ClN2O2S
Molecular Weight390.94 g/mol
Exact Mass390.12
IUPAC Name2-[4-(3-chloro-11-oxo-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazin-1-yl]ethanol
SMILESO=S1c2ccc(Cl)cc2CC(N2CCN(CCO)CC2)c2ccccc21
InChIInChI=1S/C20H23ClN2O2S/c21-16-5-6-19-15(13-16)14-18(17-3-1-2-4-20(17)26(19)25)23-9-7-22(8-10-23)11-12-24/h1-6,13,18,24H,7-12,14H2
InChIKeyHXFVEGJUJYYZBI-UHFFFAOYSA-N
XLogP2.71
TPSA43.78 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 ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_676_A(10)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-chloro-11-oxo-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazin-1-yl]ethanol?
The IUPAC name of 2-[4-(3-chloro-11-oxo-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazin-1-yl]ethanol (CID 3055984) is 2-[4-(3-chloro-11-oxo-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazin-1-yl]ethanol.
What is the SMILES notation for 2-[4-(3-chloro-11-oxo-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazin-1-yl]ethanol?
The canonical SMILES for 2-[4-(3-chloro-11-oxo-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazin-1-yl]ethanol is O=S1c2ccc(Cl)cc2CC(N2CCN(CCO)CC2)c2ccccc21.
What is the InChIKey of 2-[4-(3-chloro-11-oxo-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazin-1-yl]ethanol?
The InChIKey is HXFVEGJUJYYZBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN2O2S/c21-16-5-6-19-15(13-16)14-18(17-3-1-2-4-20(17)26(19)25)23-9-7-22(8-10-23)11-12-24/h1-6,13,18,24H,7-12,14H2.
What are the key properties of 2-[4-(3-chloro-11-oxo-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazin-1-yl]ethanol?
2-[4-(3-chloro-11-oxo-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazin-1-yl]ethanol has a molecular weight of 390.94 g/mol, XLogP of 2.71, 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-11-oxo-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazin-1-yl]ethanol is sourced from PubChem (CID 3055984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).