3-chloro-10-[2-(dimethylamino)ethoxy]-5H-benzo[b][1]benzothiepin-6-one;hydrochloride

C18H19Cl2NO2S — CID 3079504

IUPAC3-chloro-10-[2-(dimethylamino)ethoxy]-5H-benzo[b][1]benzothiepin-6-one;hydrochloride
SMILESCN(C)CCOc1cccc2c1Sc1ccc(Cl)cc1CC2=O.Cl
InChIInChI=1S/C18H18ClNO2S.ClH/c1-20(2)8-9-22-16-5-3-4-14-15(21)11-12-10-13(19)6-7-17(12)23-18(14)16;/h3-7,10H,8-9,11H2,1-2H3;1H
InChIKeyKQWKDDJEORXKSX-UHFFFAOYSA-N
MW384.33 g/mol
LogP4.59
Rot. Bonds4

About 3-chloro-10-[2-(dimethylamino)ethoxy]-5H-benzo[b][1]benzothiepin-6-one;hydrochloride

3-chloro-10-[2-(dimethylamino)ethoxy]-5H-benzo[b][1]benzothiepin-6-one;hydrochloride (PubChem CID 3079504) has the molecular formula C18H19Cl2NO2S and a molecular weight of 384.33 g/mol. Its IUPAC name is 3-chloro-10-[2-(dimethylamino)ethoxy]-5H-benzo[b][1]benzothiepin-6-one;hydrochloride.

Molecular Properties

Compound Name3-chloro-10-[2-(dimethylamino)ethoxy]-5H-benzo[b][1]benzothiepin-6-one;hydrochloride
PubChem CID3079504
Molecular FormulaC18H19Cl2NO2S
Molecular Weight384.33 g/mol
Exact Mass383.05
IUPAC Name3-chloro-10-[2-(dimethylamino)ethoxy]-5H-benzo[b][1]benzothiepin-6-one;hydrochloride
SMILESCN(C)CCOc1cccc2c1Sc1ccc(Cl)cc1CC2=O.Cl
InChIInChI=1S/C18H18ClNO2S.ClH/c1-20(2)8-9-22-16-5-3-4-14-15(21)11-12-10-13(19)6-7-17(12)23-18(14)16;/h3-7,10H,8-9,11H2,1-2H3;1H
InChIKeyKQWKDDJEORXKSX-UHFFFAOYSA-N
XLogP4.59
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.33
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-10-[2-(dimethylamino)ethoxy]-5H-benzo[b][1]benzothiepin-6-one;hydrochloride?
The IUPAC name of 3-chloro-10-[2-(dimethylamino)ethoxy]-5H-benzo[b][1]benzothiepin-6-one;hydrochloride (CID 3079504) is 3-chloro-10-[2-(dimethylamino)ethoxy]-5H-benzo[b][1]benzothiepin-6-one;hydrochloride.
What is the SMILES notation for 3-chloro-10-[2-(dimethylamino)ethoxy]-5H-benzo[b][1]benzothiepin-6-one;hydrochloride?
The canonical SMILES for 3-chloro-10-[2-(dimethylamino)ethoxy]-5H-benzo[b][1]benzothiepin-6-one;hydrochloride is CN(C)CCOc1cccc2c1Sc1ccc(Cl)cc1CC2=O.Cl.
What is the InChIKey of 3-chloro-10-[2-(dimethylamino)ethoxy]-5H-benzo[b][1]benzothiepin-6-one;hydrochloride?
The InChIKey is KQWKDDJEORXKSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClNO2S.ClH/c1-20(2)8-9-22-16-5-3-4-14-15(21)11-12-10-13(19)6-7-17(12)23-18(14)16;/h3-7,10H,8-9,11H2,1-2H3;1H.
What are the key properties of 3-chloro-10-[2-(dimethylamino)ethoxy]-5H-benzo[b][1]benzothiepin-6-one;hydrochloride?
3-chloro-10-[2-(dimethylamino)ethoxy]-5H-benzo[b][1]benzothiepin-6-one;hydrochloride has a molecular weight of 384.33 g/mol, XLogP of 4.59, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-10-[2-(dimethylamino)ethoxy]-5H-benzo[b][1]benzothiepin-6-one;hydrochloride is sourced from PubChem (CID 3079504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).