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

C19H22ClNO2S — CID 15945634

IUPAC2-[3-(dimethylamino)propoxy]-6H-benzo[b][1]benzothiepin-5-one;hydrochloride
SMILESCN(C)CCCOc1ccc2c(c1)Sc1ccccc1CC2=O.Cl
InChIInChI=1S/C19H21NO2S.ClH/c1-20(2)10-5-11-22-15-8-9-16-17(21)12-14-6-3-4-7-18(14)23-19(16)13-15;/h3-4,6-9,13H,5,10-12H2,1-2H3;1H
InChIKeyYSOAKMRSPGIICS-UHFFFAOYSA-N
MW363.91 g/mol
LogP4.33
Rot. Bonds5

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

2-[3-(dimethylamino)propoxy]-6H-benzo[b][1]benzothiepin-5-one;hydrochloride (PubChem CID 15945634) has the molecular formula C19H22ClNO2S and a molecular weight of 363.91 g/mol. Its IUPAC name is 2-[3-(dimethylamino)propoxy]-6H-benzo[b][1]benzothiepin-5-one;hydrochloride.

Molecular Properties

Compound Name2-[3-(dimethylamino)propoxy]-6H-benzo[b][1]benzothiepin-5-one;hydrochloride
PubChem CID15945634
Molecular FormulaC19H22ClNO2S
Molecular Weight363.91 g/mol
Exact Mass363.11
IUPAC Name2-[3-(dimethylamino)propoxy]-6H-benzo[b][1]benzothiepin-5-one;hydrochloride
SMILESCN(C)CCCOc1ccc2c(c1)Sc1ccccc1CC2=O.Cl
InChIInChI=1S/C19H21NO2S.ClH/c1-20(2)10-5-11-22-15-8-9-16-17(21)12-14-6-3-4-7-18(14)23-19(16)13-15;/h3-4,6-9,13H,5,10-12H2,1-2H3;1H
InChIKeyYSOAKMRSPGIICS-UHFFFAOYSA-N
XLogP4.33
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.91
LogP ≤ 54.33
H-Bond Donors ≤ 50
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 2-[3-(dimethylamino)propoxy]-6H-benzo[b][1]benzothiepin-5-one;hydrochloride?
The IUPAC name of 2-[3-(dimethylamino)propoxy]-6H-benzo[b][1]benzothiepin-5-one;hydrochloride (CID 15945634) is 2-[3-(dimethylamino)propoxy]-6H-benzo[b][1]benzothiepin-5-one;hydrochloride.
What is the SMILES notation for 2-[3-(dimethylamino)propoxy]-6H-benzo[b][1]benzothiepin-5-one;hydrochloride?
The canonical SMILES for 2-[3-(dimethylamino)propoxy]-6H-benzo[b][1]benzothiepin-5-one;hydrochloride is CN(C)CCCOc1ccc2c(c1)Sc1ccccc1CC2=O.Cl.
What is the InChIKey of 2-[3-(dimethylamino)propoxy]-6H-benzo[b][1]benzothiepin-5-one;hydrochloride?
The InChIKey is YSOAKMRSPGIICS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO2S.ClH/c1-20(2)10-5-11-22-15-8-9-16-17(21)12-14-6-3-4-7-18(14)23-19(16)13-15;/h3-4,6-9,13H,5,10-12H2,1-2H3;1H.
What are the key properties of 2-[3-(dimethylamino)propoxy]-6H-benzo[b][1]benzothiepin-5-one;hydrochloride?
2-[3-(dimethylamino)propoxy]-6H-benzo[b][1]benzothiepin-5-one;hydrochloride has a molecular weight of 363.91 g/mol, XLogP of 4.33, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(dimethylamino)propoxy]-6H-benzo[b][1]benzothiepin-5-one;hydrochloride is sourced from PubChem (CID 15945634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).