2-amino-4-methylsulfanyl-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)butan-1-one;hydrochloride

C15H23ClN2OS — CID 119033267

IUPAC2-amino-4-methylsulfanyl-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)butan-1-one;hydrochloride
SMILESCSCCC(N)C(=O)N1CCCc2ccccc2C1.Cl
InChIInChI=1S/C15H22N2OS.ClH/c1-19-10-8-14(16)15(18)17-9-4-7-12-5-2-3-6-13(12)11-17;/h2-3,5-6,14H,4,7-11,16H2,1H3;1H
InChIKeyPRKNDKZFQCDVGL-UHFFFAOYSA-N
MW314.88 g/mol
LogP2.46
Rot. Bonds4

About 2-amino-4-methylsulfanyl-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)butan-1-one;hydrochloride

2-amino-4-methylsulfanyl-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)butan-1-one;hydrochloride (PubChem CID 119033267) has the molecular formula C15H23ClN2OS and a molecular weight of 314.88 g/mol. Its IUPAC name is 2-amino-4-methylsulfanyl-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)butan-1-one;hydrochloride.

Molecular Properties

Compound Name2-amino-4-methylsulfanyl-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)butan-1-one;hydrochloride
PubChem CID119033267
Molecular FormulaC15H23ClN2OS
Molecular Weight314.88 g/mol
Exact Mass314.12
IUPAC Name2-amino-4-methylsulfanyl-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)butan-1-one;hydrochloride
SMILESCSCCC(N)C(=O)N1CCCc2ccccc2C1.Cl
InChIInChI=1S/C15H22N2OS.ClH/c1-19-10-8-14(16)15(18)17-9-4-7-12-5-2-3-6-13(12)11-17;/h2-3,5-6,14H,4,7-11,16H2,1H3;1H
InChIKeyPRKNDKZFQCDVGL-UHFFFAOYSA-N
XLogP2.46
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.88
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-amino-4-methylsulfanyl-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)butan-1-one;hydrochloride with MolForge

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Related Compounds

(2S)-2-amino-1-(8-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-4-methylsulfanylbutan-1-one;hydrochloride
CID 119327932
(2S)-2-amino-1-(8-methyl-3,4-dihydro-2H-quinolin-1-yl)-4-methylsulfanylbutan-1-one
CID 61253817
(2R)-2-amino-1-(3,4-dihydro-1H-isoquinolin-2-yl)-4-phenylbutan-1-one
CID 69254235
(2S)-2-amino-4-methylsulfanyl-1-(4-phenylpiperazin-1-yl)butan-1-one
CID 22691873
(2S)-2-amino-1-(1,3-dihydroisoindol-2-yl)pentan-1-one
CID 94373290
(2S)-2-amino-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)-4-methylsulfanylbutan-1-one
CID 104921225
(2S)-2-amino-1-(3-methylpiperidin-1-yl)-4-methylsulfanylbutan-1-one
CID 61148925
(2S)-1-[2-acetyl-6-[(4-fluorophenyl)methyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]-2-amino-4-methylsulfanylbutan-1-one
CID 133066161
(2S)-2-amino-1-[3-(2-methoxyphenyl)pyrrolidin-1-yl]-4-methylsulfanylbutan-1-one;hydrochloride
CID 84588633
2-amino-1-(1,3-dihydroisoindol-2-yl)-4-methoxybutan-1-one
CID 62476291
ethane;1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethanone
CID 143511825
(2S)-2-amino-1-(3,4-dihydroxypyrrolidin-1-yl)-4-methylsulfanylbutan-1-one
CID 106668824

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-methylsulfanyl-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)butan-1-one;hydrochloride?
The IUPAC name of 2-amino-4-methylsulfanyl-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)butan-1-one;hydrochloride (CID 119033267) is 2-amino-4-methylsulfanyl-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)butan-1-one;hydrochloride.
What is the SMILES notation for 2-amino-4-methylsulfanyl-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)butan-1-one;hydrochloride?
The canonical SMILES for 2-amino-4-methylsulfanyl-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)butan-1-one;hydrochloride is CSCCC(N)C(=O)N1CCCc2ccccc2C1.Cl.
What is the InChIKey of 2-amino-4-methylsulfanyl-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)butan-1-one;hydrochloride?
The InChIKey is PRKNDKZFQCDVGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2OS.ClH/c1-19-10-8-14(16)15(18)17-9-4-7-12-5-2-3-6-13(12)11-17;/h2-3,5-6,14H,4,7-11,16H2,1H3;1H.
What are the key properties of 2-amino-4-methylsulfanyl-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)butan-1-one;hydrochloride?
2-amino-4-methylsulfanyl-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)butan-1-one;hydrochloride has a molecular weight of 314.88 g/mol, XLogP of 2.46, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-methylsulfanyl-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)butan-1-one;hydrochloride is sourced from PubChem (CID 119033267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).