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

C17H18ClNO2S — CID 3079511

IUPAC1-[2-(methylamino)ethoxy]-6H-benzo[b][1]benzothiepin-5-one;hydrochloride
SMILESCNCCOc1cccc2c1Sc1ccccc1CC2=O.Cl
InChIInChI=1S/C17H17NO2S.ClH/c1-18-9-10-20-15-7-4-6-13-14(19)11-12-5-2-3-8-16(12)21-17(13)15;/h2-8,18H,9-11H2,1H3;1H
InChIKeyKZMBCYNRMLTXGP-UHFFFAOYSA-N
MW335.86 g/mol
LogP3.60
Rot. Bonds4

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

1-[2-(methylamino)ethoxy]-6H-benzo[b][1]benzothiepin-5-one;hydrochloride (PubChem CID 3079511) has the molecular formula C17H18ClNO2S and a molecular weight of 335.86 g/mol. Its IUPAC name is 1-[2-(methylamino)ethoxy]-6H-benzo[b][1]benzothiepin-5-one;hydrochloride.

Molecular Properties

Compound Name1-[2-(methylamino)ethoxy]-6H-benzo[b][1]benzothiepin-5-one;hydrochloride
PubChem CID3079511
Molecular FormulaC17H18ClNO2S
Molecular Weight335.86 g/mol
Exact Mass335.07
IUPAC Name1-[2-(methylamino)ethoxy]-6H-benzo[b][1]benzothiepin-5-one;hydrochloride
SMILESCNCCOc1cccc2c1Sc1ccccc1CC2=O.Cl
InChIInChI=1S/C17H17NO2S.ClH/c1-18-9-10-20-15-7-4-6-13-14(19)11-12-5-2-3-8-16(12)21-17(13)15;/h2-8,18H,9-11H2,1H3;1H
InChIKeyKZMBCYNRMLTXGP-UHFFFAOYSA-N
XLogP3.60
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.86
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(methylamino)ethoxy]-6H-benzo[b][1]benzothiepin-5-one;hydrochloride?
The IUPAC name of 1-[2-(methylamino)ethoxy]-6H-benzo[b][1]benzothiepin-5-one;hydrochloride (CID 3079511) is 1-[2-(methylamino)ethoxy]-6H-benzo[b][1]benzothiepin-5-one;hydrochloride.
What is the SMILES notation for 1-[2-(methylamino)ethoxy]-6H-benzo[b][1]benzothiepin-5-one;hydrochloride?
The canonical SMILES for 1-[2-(methylamino)ethoxy]-6H-benzo[b][1]benzothiepin-5-one;hydrochloride is CNCCOc1cccc2c1Sc1ccccc1CC2=O.Cl.
What is the InChIKey of 1-[2-(methylamino)ethoxy]-6H-benzo[b][1]benzothiepin-5-one;hydrochloride?
The InChIKey is KZMBCYNRMLTXGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO2S.ClH/c1-18-9-10-20-15-7-4-6-13-14(19)11-12-5-2-3-8-16(12)21-17(13)15;/h2-8,18H,9-11H2,1H3;1H.
What are the key properties of 1-[2-(methylamino)ethoxy]-6H-benzo[b][1]benzothiepin-5-one;hydrochloride?
1-[2-(methylamino)ethoxy]-6H-benzo[b][1]benzothiepin-5-one;hydrochloride has a molecular weight of 335.86 g/mol, XLogP of 3.60, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(methylamino)ethoxy]-6H-benzo[b][1]benzothiepin-5-one;hydrochloride is sourced from PubChem (CID 3079511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).