3,4-dihydro-1H-isoquinolin-2-yl-[2-(2-methoxyethylsulfanyl)phenyl]methanone

C19H21NO2S — CID 2218461

IUPAC3,4-dihydro-1H-isoquinolin-2-yl-[2-(2-methoxyethylsulfanyl)phenyl]methanone
SMILESCOCCSc1ccccc1C(=O)N1CCc2ccccc2C1
InChIInChI=1S/C19H21NO2S/c1-22-12-13-23-18-9-5-4-8-17(18)19(21)20-11-10-15-6-2-3-7-16(15)14-20/h2-9H,10-14H2,1H3
InChIKeyNUQZNKICBKAODW-UHFFFAOYSA-N
MW327.45 g/mol
LogP3.62
Rot. Bonds5

About 3,4-dihydro-1H-isoquinolin-2-yl-[2-(2-methoxyethylsulfanyl)phenyl]methanone

3,4-dihydro-1H-isoquinolin-2-yl-[2-(2-methoxyethylsulfanyl)phenyl]methanone (PubChem CID 2218461) has the molecular formula C19H21NO2S and a molecular weight of 327.45 g/mol. Its IUPAC name is 3,4-dihydro-1H-isoquinolin-2-yl-[2-(2-methoxyethylsulfanyl)phenyl]methanone.

Molecular Properties

Compound Name3,4-dihydro-1H-isoquinolin-2-yl-[2-(2-methoxyethylsulfanyl)phenyl]methanone
PubChem CID2218461
Molecular FormulaC19H21NO2S
Molecular Weight327.45 g/mol
Exact Mass327.13
IUPAC Name3,4-dihydro-1H-isoquinolin-2-yl-[2-(2-methoxyethylsulfanyl)phenyl]methanone
SMILESCOCCSc1ccccc1C(=O)N1CCc2ccccc2C1
InChIInChI=1S/C19H21NO2S/c1-22-12-13-23-18-9-5-4-8-17(18)19(21)20-11-10-15-6-2-3-7-16(15)14-20/h2-9H,10-14H2,1H3
InChIKeyNUQZNKICBKAODW-UHFFFAOYSA-N
XLogP3.62
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.45
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-1H-isoquinolin-2-yl-[2-(2-methoxyethylsulfanyl)phenyl]methanone?
The IUPAC name of 3,4-dihydro-1H-isoquinolin-2-yl-[2-(2-methoxyethylsulfanyl)phenyl]methanone (CID 2218461) is 3,4-dihydro-1H-isoquinolin-2-yl-[2-(2-methoxyethylsulfanyl)phenyl]methanone.
What is the SMILES notation for 3,4-dihydro-1H-isoquinolin-2-yl-[2-(2-methoxyethylsulfanyl)phenyl]methanone?
The canonical SMILES for 3,4-dihydro-1H-isoquinolin-2-yl-[2-(2-methoxyethylsulfanyl)phenyl]methanone is COCCSc1ccccc1C(=O)N1CCc2ccccc2C1.
What is the InChIKey of 3,4-dihydro-1H-isoquinolin-2-yl-[2-(2-methoxyethylsulfanyl)phenyl]methanone?
The InChIKey is NUQZNKICBKAODW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO2S/c1-22-12-13-23-18-9-5-4-8-17(18)19(21)20-11-10-15-6-2-3-7-16(15)14-20/h2-9H,10-14H2,1H3.
What are the key properties of 3,4-dihydro-1H-isoquinolin-2-yl-[2-(2-methoxyethylsulfanyl)phenyl]methanone?
3,4-dihydro-1H-isoquinolin-2-yl-[2-(2-methoxyethylsulfanyl)phenyl]methanone has a molecular weight of 327.45 g/mol, XLogP of 3.62, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-1H-isoquinolin-2-yl-[2-(2-methoxyethylsulfanyl)phenyl]methanone is sourced from PubChem (CID 2218461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).