1-[2-(dimethylamino)ethoxy]-6H-benzo[b][1]benzothiepin-5-one;hydrochloride

C18H20ClNO2S — CID 3079503

IUPAC1-[2-(dimethylamino)ethoxy]-6H-benzo[b][1]benzothiepin-5-one;hydrochloride
SMILESCN(C)CCOc1cccc2c1Sc1ccccc1CC2=O.Cl
InChIInChI=1S/C18H19NO2S.ClH/c1-19(2)10-11-21-16-8-5-7-14-15(20)12-13-6-3-4-9-17(13)22-18(14)16;/h3-9H,10-12H2,1-2H3;1H
InChIKeyCYXKKYHEZIVSCU-UHFFFAOYSA-N
MW349.88 g/mol
LogP3.94
Rot. Bonds4

About 1-[2-(dimethylamino)ethoxy]-6H-benzo[b][1]benzothiepin-5-one;hydrochloride

1-[2-(dimethylamino)ethoxy]-6H-benzo[b][1]benzothiepin-5-one;hydrochloride (PubChem CID 3079503) has the molecular formula C18H20ClNO2S and a molecular weight of 349.88 g/mol. Its IUPAC name is 1-[2-(dimethylamino)ethoxy]-6H-benzo[b][1]benzothiepin-5-one;hydrochloride.

Molecular Properties

Compound Name1-[2-(dimethylamino)ethoxy]-6H-benzo[b][1]benzothiepin-5-one;hydrochloride
PubChem CID3079503
Molecular FormulaC18H20ClNO2S
Molecular Weight349.88 g/mol
Exact Mass349.09
IUPAC Name1-[2-(dimethylamino)ethoxy]-6H-benzo[b][1]benzothiepin-5-one;hydrochloride
SMILESCN(C)CCOc1cccc2c1Sc1ccccc1CC2=O.Cl
InChIInChI=1S/C18H19NO2S.ClH/c1-19(2)10-11-21-16-8-5-7-14-15(20)12-13-6-3-4-9-17(13)22-18(14)16;/h3-9H,10-12H2,1-2H3;1H
InChIKeyCYXKKYHEZIVSCU-UHFFFAOYSA-N
XLogP3.94
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.88
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)ethoxy]-6H-benzo[b][1]benzothiepin-5-one;hydrochloride?
The IUPAC name of 1-[2-(dimethylamino)ethoxy]-6H-benzo[b][1]benzothiepin-5-one;hydrochloride (CID 3079503) is 1-[2-(dimethylamino)ethoxy]-6H-benzo[b][1]benzothiepin-5-one;hydrochloride.
What is the SMILES notation for 1-[2-(dimethylamino)ethoxy]-6H-benzo[b][1]benzothiepin-5-one;hydrochloride?
The canonical SMILES for 1-[2-(dimethylamino)ethoxy]-6H-benzo[b][1]benzothiepin-5-one;hydrochloride is CN(C)CCOc1cccc2c1Sc1ccccc1CC2=O.Cl.
What is the InChIKey of 1-[2-(dimethylamino)ethoxy]-6H-benzo[b][1]benzothiepin-5-one;hydrochloride?
The InChIKey is CYXKKYHEZIVSCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO2S.ClH/c1-19(2)10-11-21-16-8-5-7-14-15(20)12-13-6-3-4-9-17(13)22-18(14)16;/h3-9H,10-12H2,1-2H3;1H.
What are the key properties of 1-[2-(dimethylamino)ethoxy]-6H-benzo[b][1]benzothiepin-5-one;hydrochloride?
1-[2-(dimethylamino)ethoxy]-6H-benzo[b][1]benzothiepin-5-one;hydrochloride has a molecular weight of 349.88 g/mol, XLogP of 3.94, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylamino)ethoxy]-6H-benzo[b][1]benzothiepin-5-one;hydrochloride is sourced from PubChem (CID 3079503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).