(2S)-2-amino-1-(8-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-4-methylsulfanylbutan-1-one;hydrochloride

C14H20BrClN2OS — CID 119327932

IUPAC(2S)-2-amino-1-(8-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-4-methylsulfanylbutan-1-one;hydrochloride
SMILESCSCC[C@H](N)C(=O)N1CCc2cccc(Br)c2C1.Cl
InChIInChI=1S/C14H19BrN2OS.ClH/c1-19-8-6-13(16)14(18)17-7-5-10-3-2-4-12(15)11(10)9-17;/h2-4,13H,5-9,16H2,1H3;1H/t13-;/m0./s1
InChIKeyOKEARAYYXPNFPR-ZOWNYOTGSA-N
MW379.75 g/mol
LogP2.84
Rot. Bonds4

About (2S)-2-amino-1-(8-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-4-methylsulfanylbutan-1-one;hydrochloride

(2S)-2-amino-1-(8-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-4-methylsulfanylbutan-1-one;hydrochloride (PubChem CID 119327932) has the molecular formula C14H20BrClN2OS and a molecular weight of 379.75 g/mol. Its IUPAC name is (2S)-2-amino-1-(8-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-4-methylsulfanylbutan-1-one;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-1-(8-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-4-methylsulfanylbutan-1-one;hydrochloride
PubChem CID119327932
Molecular FormulaC14H20BrClN2OS
Molecular Weight379.75 g/mol
Exact Mass378.02
IUPAC Name(2S)-2-amino-1-(8-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-4-methylsulfanylbutan-1-one;hydrochloride
SMILESCSCC[C@H](N)C(=O)N1CCc2cccc(Br)c2C1.Cl
InChIInChI=1S/C14H19BrN2OS.ClH/c1-19-8-6-13(16)14(18)17-7-5-10-3-2-4-12(15)11(10)9-17;/h2-4,13H,5-9,16H2,1H3;1H/t13-;/m0./s1
InChIKeyOKEARAYYXPNFPR-ZOWNYOTGSA-N
XLogP2.84
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.75
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2S)-2-amino-1-(8-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-4-methylsulfanylbutan-1-one;hydrochloride with MolForge

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Related Compounds

2-amino-4-methylsulfanyl-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)butan-1-one;hydrochloride
CID 119033267
2-amino-1-(5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-3-methoxypropan-1-one;hydrochloride
CID 120988244
2-amino-1-(8-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-2-(oxan-4-yl)ethanone
CID 120793838
(2S)-2-amino-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)-4-methylsulfanylbutan-1-one
CID 104921225
(2S)-2-amino-1-(5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-3-phenylpropan-1-one
CID 119312746
(2S)-2-amino-4-methylsulfanyl-1-(4-phenylpiperazin-1-yl)butan-1-one
CID 22691873
3-amino-1-(5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one;hydrochloride
CID 119764976
(2S)-2-amino-1-(8-methyl-3,4-dihydro-2H-quinolin-1-yl)-4-methylsulfanylbutan-1-one
CID 61253817
(1-aminocyclopentyl)-(8-bromo-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 119327937
(2S)-2-amino-1-(3,4-dihydroxypyrrolidin-1-yl)-4-methylsulfanylbutan-1-one
CID 106668824
(2R)-2-amino-1-[4-(3-chlorophenyl)piperazin-1-yl]-4-methylsulfanylbutan-1-one
CID 104906806
4-[5-[(2S)-2-amino-4-methylsulfanylbutanoyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-2-yl]benzoic acid
CID 118776012

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-(8-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-4-methylsulfanylbutan-1-one;hydrochloride?
The IUPAC name of (2S)-2-amino-1-(8-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-4-methylsulfanylbutan-1-one;hydrochloride (CID 119327932) is (2S)-2-amino-1-(8-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-4-methylsulfanylbutan-1-one;hydrochloride.
What is the SMILES notation for (2S)-2-amino-1-(8-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-4-methylsulfanylbutan-1-one;hydrochloride?
The canonical SMILES for (2S)-2-amino-1-(8-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-4-methylsulfanylbutan-1-one;hydrochloride is CSCC[C@H](N)C(=O)N1CCc2cccc(Br)c2C1.Cl.
What is the InChIKey of (2S)-2-amino-1-(8-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-4-methylsulfanylbutan-1-one;hydrochloride?
The InChIKey is OKEARAYYXPNFPR-ZOWNYOTGSA-N. The full InChI is InChI=1S/C14H19BrN2OS.ClH/c1-19-8-6-13(16)14(18)17-7-5-10-3-2-4-12(15)11(10)9-17;/h2-4,13H,5-9,16H2,1H3;1H/t13-;/m0./s1.
What are the key properties of (2S)-2-amino-1-(8-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-4-methylsulfanylbutan-1-one;hydrochloride?
(2S)-2-amino-1-(8-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-4-methylsulfanylbutan-1-one;hydrochloride has a molecular weight of 379.75 g/mol, XLogP of 2.84, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-1-(8-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-4-methylsulfanylbutan-1-one;hydrochloride is sourced from PubChem (CID 119327932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).