(2S)-2-amino-1-(3-methyl-3,4-dihydro-2H-quinolin-1-yl)-4-methylsulfanylbutan-1-one

C15H22N2OS — CID 63523011

IUPAC(2S)-2-amino-1-(3-methyl-3,4-dihydro-2H-quinolin-1-yl)-4-methylsulfanylbutan-1-one
SMILESCSCC[C@H](N)C(=O)N1CC(C)Cc2ccccc21
InChIInChI=1S/C15H22N2OS/c1-11-9-12-5-3-4-6-14(12)17(10-11)15(18)13(16)7-8-19-2/h3-6,11,13H,7-10,16H2,1-2H3/t11?,13-/m0/s1
InChIKeyHKRYVNJNBBBZNA-YUZLPWPTSA-N
MW278.42 g/mol
LogP2.29
Rot. Bonds4

About (2S)-2-amino-1-(3-methyl-3,4-dihydro-2H-quinolin-1-yl)-4-methylsulfanylbutan-1-one

(2S)-2-amino-1-(3-methyl-3,4-dihydro-2H-quinolin-1-yl)-4-methylsulfanylbutan-1-one (PubChem CID 63523011) has the molecular formula C15H22N2OS and a molecular weight of 278.42 g/mol. Its IUPAC name is (2S)-2-amino-1-(3-methyl-3,4-dihydro-2H-quinolin-1-yl)-4-methylsulfanylbutan-1-one.

Molecular Properties

Compound Name(2S)-2-amino-1-(3-methyl-3,4-dihydro-2H-quinolin-1-yl)-4-methylsulfanylbutan-1-one
PubChem CID63523011
Molecular FormulaC15H22N2OS
Molecular Weight278.42 g/mol
Exact Mass278.15
IUPAC Name(2S)-2-amino-1-(3-methyl-3,4-dihydro-2H-quinolin-1-yl)-4-methylsulfanylbutan-1-one
SMILESCSCC[C@H](N)C(=O)N1CC(C)Cc2ccccc21
InChIInChI=1S/C15H22N2OS/c1-11-9-12-5-3-4-6-14(12)17(10-11)15(18)13(16)7-8-19-2/h3-6,11,13H,7-10,16H2,1-2H3/t11?,13-/m0/s1
InChIKeyHKRYVNJNBBBZNA-YUZLPWPTSA-N
XLogP2.29
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.42
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2S)-2-amino-1-(3-methyl-3,4-dihydro-2H-quinolin-1-yl)-4-methylsulfanylbutan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-(3-methyl-3,4-dihydro-2H-quinolin-1-yl)-4-methylsulfanylbutan-1-one?
The IUPAC name of (2S)-2-amino-1-(3-methyl-3,4-dihydro-2H-quinolin-1-yl)-4-methylsulfanylbutan-1-one (CID 63523011) is (2S)-2-amino-1-(3-methyl-3,4-dihydro-2H-quinolin-1-yl)-4-methylsulfanylbutan-1-one.
What is the SMILES notation for (2S)-2-amino-1-(3-methyl-3,4-dihydro-2H-quinolin-1-yl)-4-methylsulfanylbutan-1-one?
The canonical SMILES for (2S)-2-amino-1-(3-methyl-3,4-dihydro-2H-quinolin-1-yl)-4-methylsulfanylbutan-1-one is CSCC[C@H](N)C(=O)N1CC(C)Cc2ccccc21.
What is the InChIKey of (2S)-2-amino-1-(3-methyl-3,4-dihydro-2H-quinolin-1-yl)-4-methylsulfanylbutan-1-one?
The InChIKey is HKRYVNJNBBBZNA-YUZLPWPTSA-N. The full InChI is InChI=1S/C15H22N2OS/c1-11-9-12-5-3-4-6-14(12)17(10-11)15(18)13(16)7-8-19-2/h3-6,11,13H,7-10,16H2,1-2H3/t11?,13-/m0/s1.
What are the key properties of (2S)-2-amino-1-(3-methyl-3,4-dihydro-2H-quinolin-1-yl)-4-methylsulfanylbutan-1-one?
(2S)-2-amino-1-(3-methyl-3,4-dihydro-2H-quinolin-1-yl)-4-methylsulfanylbutan-1-one has a molecular weight of 278.42 g/mol, XLogP of 2.29, 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-(3-methyl-3,4-dihydro-2H-quinolin-1-yl)-4-methylsulfanylbutan-1-one is sourced from PubChem (CID 63523011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).