2-(2,6-dichloro-3-methylsulfanylphenyl)-1-[(1S)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone

C19H19Cl2NOS — CID 121278960

IUPAC2-(2,6-dichloro-3-methylsulfanylphenyl)-1-[(1S)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
SMILESCSc1ccc(Cl)c(CC(=O)N2CCc3ccccc3[C@@H]2C)c1Cl
InChIInChI=1S/C19H19Cl2NOS/c1-12-14-6-4-3-5-13(14)9-10-22(12)18(23)11-15-16(20)7-8-17(24-2)19(15)21/h3-8,12H,9-11H2,1-2H3/t12-/m0/s1
InChIKeyASLJDBYXXGCHTK-LBPRGKRZSA-N
MW380.34 g/mol
LogP5.40
Rot. Bonds3

About 2-(2,6-dichloro-3-methylsulfanylphenyl)-1-[(1S)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone

2-(2,6-dichloro-3-methylsulfanylphenyl)-1-[(1S)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone (PubChem CID 121278960) has the molecular formula C19H19Cl2NOS and a molecular weight of 380.34 g/mol. Its IUPAC name is 2-(2,6-dichloro-3-methylsulfanylphenyl)-1-[(1S)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone.

Molecular Properties

Compound Name2-(2,6-dichloro-3-methylsulfanylphenyl)-1-[(1S)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
PubChem CID121278960
Molecular FormulaC19H19Cl2NOS
Molecular Weight380.34 g/mol
Exact Mass379.06
IUPAC Name2-(2,6-dichloro-3-methylsulfanylphenyl)-1-[(1S)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
SMILESCSc1ccc(Cl)c(CC(=O)N2CCc3ccccc3[C@@H]2C)c1Cl
InChIInChI=1S/C19H19Cl2NOS/c1-12-14-6-4-3-5-13(14)9-10-22(12)18(23)11-15-16(20)7-8-17(24-2)19(15)21/h3-8,12H,9-11H2,1-2H3/t12-/m0/s1
InChIKeyASLJDBYXXGCHTK-LBPRGKRZSA-N
XLogP5.40
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.34
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2-(2,6-dichloro-3-methylsulfanylphenyl)-1-[(1S)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone with MolForge

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Related Compounds

2-[2-chloro-6-(1H-pyrazol-4-yl)phenyl]-1-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 154971938
1-[(1S)-5-amino-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-(2,6-dichlorophenyl)ethanone
CID 121272965
2-(2,6-dichlorophenyl)-1-[(1S)-5-iodo-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 121272911
2-(2,6-dichlorophenyl)-1-[(1S)-5-(methoxymethylsulfanyl)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 121279040
2-chloro-N-methyl-N-[2-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]benzamide
CID 42710518
(1S)-2-[2-(2,6-dichlorophenyl)acetyl]-1-methyl-3,4-dihydro-1H-isoquinoline-5-carbaldehyde
CID 121272956
2-(3,5-dichloro-4-pyridinyl)-1-[(1S)-1-methyl-1,3-dihydroisoindol-2-yl]ethanone
CID 121269735
1-[(1S)-5-(2-aminoethyl)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-(2,6-dichlorophenyl)ethanone
CID 121273096
2-(2,6-dichlorophenyl)-1-[(1S)-1-methyl-5-propan-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 121272914
2-(2,6-dichlorophenyl)-1-[5-(3-hydroxypropyl)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 145058634
3,4-dichloro-N-[2-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-(2-methylpropyl)benzamide
CID 42710680
2-[2-(2-chloro-6-methoxyphenyl)acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 120686665

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dichloro-3-methylsulfanylphenyl)-1-[(1S)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The IUPAC name of 2-(2,6-dichloro-3-methylsulfanylphenyl)-1-[(1S)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone (CID 121278960) is 2-(2,6-dichloro-3-methylsulfanylphenyl)-1-[(1S)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone.
What is the SMILES notation for 2-(2,6-dichloro-3-methylsulfanylphenyl)-1-[(1S)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The canonical SMILES for 2-(2,6-dichloro-3-methylsulfanylphenyl)-1-[(1S)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone is CSc1ccc(Cl)c(CC(=O)N2CCc3ccccc3[C@@H]2C)c1Cl.
What is the InChIKey of 2-(2,6-dichloro-3-methylsulfanylphenyl)-1-[(1S)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The InChIKey is ASLJDBYXXGCHTK-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H19Cl2NOS/c1-12-14-6-4-3-5-13(14)9-10-22(12)18(23)11-15-16(20)7-8-17(24-2)19(15)21/h3-8,12H,9-11H2,1-2H3/t12-/m0/s1.
What are the key properties of 2-(2,6-dichloro-3-methylsulfanylphenyl)-1-[(1S)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
2-(2,6-dichloro-3-methylsulfanylphenyl)-1-[(1S)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone has a molecular weight of 380.34 g/mol, XLogP of 5.40, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dichloro-3-methylsulfanylphenyl)-1-[(1S)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone is sourced from PubChem (CID 121278960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).