2-(2,6-dichlorophenyl)-1-[(1S)-1-methyl-5-methylsulfanyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone

C19H19Cl2NOS — CID 121272930

IUPAC2-(2,6-dichlorophenyl)-1-[(1S)-1-methyl-5-methylsulfanyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
SMILESCSc1cccc2c1CCN(C(=O)Cc1c(Cl)cccc1Cl)[C@H]2C
InChIInChI=1S/C19H19Cl2NOS/c1-12-13-5-3-8-18(24-2)14(13)9-10-22(12)19(23)11-15-16(20)6-4-7-17(15)21/h3-8,12H,9-11H2,1-2H3/t12-/m0/s1
InChIKeyMIDHYPREMXHZFD-LBPRGKRZSA-N
MW380.34 g/mol
LogP5.40
Rot. Bonds3

About 2-(2,6-dichlorophenyl)-1-[(1S)-1-methyl-5-methylsulfanyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone

2-(2,6-dichlorophenyl)-1-[(1S)-1-methyl-5-methylsulfanyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone (PubChem CID 121272930) has the molecular formula C19H19Cl2NOS and a molecular weight of 380.34 g/mol. Its IUPAC name is 2-(2,6-dichlorophenyl)-1-[(1S)-1-methyl-5-methylsulfanyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone.

Molecular Properties

Compound Name2-(2,6-dichlorophenyl)-1-[(1S)-1-methyl-5-methylsulfanyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
PubChem CID121272930
Molecular FormulaC19H19Cl2NOS
Molecular Weight380.34 g/mol
Exact Mass379.06
IUPAC Name2-(2,6-dichlorophenyl)-1-[(1S)-1-methyl-5-methylsulfanyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
SMILESCSc1cccc2c1CCN(C(=O)Cc1c(Cl)cccc1Cl)[C@H]2C
InChIInChI=1S/C19H19Cl2NOS/c1-12-13-5-3-8-18(24-2)14(13)9-10-22(12)19(23)11-15-16(20)6-4-7-17(15)21/h3-8,12H,9-11H2,1-2H3/t12-/m0/s1
InChIKeyMIDHYPREMXHZFD-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

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Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dichlorophenyl)-1-[(1S)-1-methyl-5-methylsulfanyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The IUPAC name of 2-(2,6-dichlorophenyl)-1-[(1S)-1-methyl-5-methylsulfanyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone (CID 121272930) is 2-(2,6-dichlorophenyl)-1-[(1S)-1-methyl-5-methylsulfanyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone.
What is the SMILES notation for 2-(2,6-dichlorophenyl)-1-[(1S)-1-methyl-5-methylsulfanyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The canonical SMILES for 2-(2,6-dichlorophenyl)-1-[(1S)-1-methyl-5-methylsulfanyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone is CSc1cccc2c1CCN(C(=O)Cc1c(Cl)cccc1Cl)[C@H]2C.
What is the InChIKey of 2-(2,6-dichlorophenyl)-1-[(1S)-1-methyl-5-methylsulfanyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The InChIKey is MIDHYPREMXHZFD-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H19Cl2NOS/c1-12-13-5-3-8-18(24-2)14(13)9-10-22(12)19(23)11-15-16(20)6-4-7-17(15)21/h3-8,12H,9-11H2,1-2H3/t12-/m0/s1.
What are the key properties of 2-(2,6-dichlorophenyl)-1-[(1S)-1-methyl-5-methylsulfanyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
2-(2,6-dichlorophenyl)-1-[(1S)-1-methyl-5-methylsulfanyl-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-dichlorophenyl)-1-[(1S)-1-methyl-5-methylsulfanyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone is sourced from PubChem (CID 121272930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).