1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiomorpholin-3-ylethanone;hydrochloride

C15H21ClN2OS — CID 119934886

IUPAC1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiomorpholin-3-ylethanone;hydrochloride
SMILESCl.O=C(CC1CSCCN1)N1CCc2ccccc2C1
InChIInChI=1S/C15H20N2OS.ClH/c18-15(9-14-11-19-8-6-16-14)17-7-5-12-3-1-2-4-13(12)10-17;/h1-4,14,16H,5-11H2;1H
InChIKeyWAQALOZDXKWGHC-UHFFFAOYSA-N
MW312.87 g/mol
LogP2.09
Rot. Bonds2

About 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiomorpholin-3-ylethanone;hydrochloride

1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiomorpholin-3-ylethanone;hydrochloride (PubChem CID 119934886) has the molecular formula C15H21ClN2OS and a molecular weight of 312.87 g/mol. Its IUPAC name is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiomorpholin-3-ylethanone;hydrochloride.

Molecular Properties

Compound Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiomorpholin-3-ylethanone;hydrochloride
PubChem CID119934886
Molecular FormulaC15H21ClN2OS
Molecular Weight312.87 g/mol
Exact Mass312.11
IUPAC Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiomorpholin-3-ylethanone;hydrochloride
SMILESCl.O=C(CC1CSCCN1)N1CCc2ccccc2C1
InChIInChI=1S/C15H20N2OS.ClH/c18-15(9-14-11-19-8-6-16-14)17-7-5-12-3-1-2-4-13(12)10-17;/h1-4,14,16H,5-11H2;1H
InChIKeyWAQALOZDXKWGHC-UHFFFAOYSA-N
XLogP2.09
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.87
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(7,8-dihydro-5H-1,6-naphthyridin-6-yl)-2-thiomorpholin-3-ylethanone
CID 66421640
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-thiomorpholin-3-ylacetamide;dihydrochloride
CID 119941703
1-(4-benzhydrylpiperazin-1-yl)-2-thiomorpholin-3-ylethanone;dihydrochloride
CID 119940612
1-[4-(2-hydroxybenzoyl)piperazin-1-yl]-2-thiomorpholin-3-ylethanone
CID 119937115
1-(azetidin-1-yl)-2-thiomorpholin-3-ylethanone
CID 130547018
N-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-2-thiomorpholin-3-ylacetamide;hydrochloride
CID 119938532
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-piperidin-2-ylpropan-1-one
CID 62210843
1-piperidin-1-yl-2-thiomorpholin-3-ylethanone
CID 66423001
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxyethanone
CID 16769566
1-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]-2-thiomorpholin-3-ylethanone;hydrochloride
CID 119936677
1-[4-[2-[benzyl(methyl)amino]ethyl]piperazin-1-yl]-2-thiomorpholin-3-ylethanone
CID 119941992
1-[4-(4-hydroxybenzoyl)piperazin-1-yl]-2-thiomorpholin-3-ylethanone
CID 119937036

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiomorpholin-3-ylethanone;hydrochloride?
The IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiomorpholin-3-ylethanone;hydrochloride (CID 119934886) is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiomorpholin-3-ylethanone;hydrochloride.
What is the SMILES notation for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiomorpholin-3-ylethanone;hydrochloride?
The canonical SMILES for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiomorpholin-3-ylethanone;hydrochloride is Cl.O=C(CC1CSCCN1)N1CCc2ccccc2C1.
What is the InChIKey of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiomorpholin-3-ylethanone;hydrochloride?
The InChIKey is WAQALOZDXKWGHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2OS.ClH/c18-15(9-14-11-19-8-6-16-14)17-7-5-12-3-1-2-4-13(12)10-17;/h1-4,14,16H,5-11H2;1H.
What are the key properties of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiomorpholin-3-ylethanone;hydrochloride?
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiomorpholin-3-ylethanone;hydrochloride has a molecular weight of 312.87 g/mol, XLogP of 2.09, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiomorpholin-3-ylethanone;hydrochloride is sourced from PubChem (CID 119934886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).