2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(4-ethylsulfanylphenyl)ethanone

C19H21NOS — CID 82052829

IUPAC2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(4-ethylsulfanylphenyl)ethanone
SMILESCCSc1ccc(C(=O)CN2CCc3ccccc3C2)cc1
InChIInChI=1S/C19H21NOS/c1-2-22-18-9-7-16(8-10-18)19(21)14-20-12-11-15-5-3-4-6-17(15)13-20/h3-10H,2,11-14H2,1H3
InChIKeyOMGYUOQQGLBJBN-UHFFFAOYSA-N
MW311.45 g/mol
LogP4.04
Rot. Bonds5

About 2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(4-ethylsulfanylphenyl)ethanone

2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(4-ethylsulfanylphenyl)ethanone (PubChem CID 82052829) has the molecular formula C19H21NOS and a molecular weight of 311.45 g/mol. Its IUPAC name is 2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(4-ethylsulfanylphenyl)ethanone.

Molecular Properties

Compound Name2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(4-ethylsulfanylphenyl)ethanone
PubChem CID82052829
Molecular FormulaC19H21NOS
Molecular Weight311.45 g/mol
Exact Mass311.13
IUPAC Name2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(4-ethylsulfanylphenyl)ethanone
SMILESCCSc1ccc(C(=O)CN2CCc3ccccc3C2)cc1
InChIInChI=1S/C19H21NOS/c1-2-22-18-9-7-16(8-10-18)19(21)14-20-12-11-15-5-3-4-6-17(15)13-20/h3-10H,2,11-14H2,1H3
InChIKeyOMGYUOQQGLBJBN-UHFFFAOYSA-N
XLogP4.04
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.45
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-ethylpiperazin-1-yl)-1-(4-ethylsulfanylphenyl)ethanone
CID 93193093
2-(1,3-dihydroisoindol-2-yl)-1-(4-methylsulfanylphenyl)ethanone
CID 62206768
2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(2-ethyl-3H-benzimidazol-5-yl)ethanone
CID 82052662
1-(2,3-dihydro-1H-indol-5-yl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 82102443
1-(5-bromothiophen-2-yl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 43227068
2-(4-methylpiperazin-1-yl)-1-(4-phenylsulfanylphenyl)ethanone;dihydrochloride
CID 44723853
1-(2-chloro-5-methylphenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 82050185
2-bromo-1-(4-ethylsulfanylphenyl)ethanone
CID 12862101
1-(4-ethylsulfanylphenyl)butan-1-one
CID 82052811
2-(4-ethylpiperazin-1-yl)-1-(4-methylsulfanylphenyl)ethanone
CID 43227541
2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1-(4-propan-2-ylphenyl)ethanone
CID 62023323
ethyl 4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)acetyl]piperazine-1-carboxylate
CID 109000030

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(4-ethylsulfanylphenyl)ethanone?
The IUPAC name of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(4-ethylsulfanylphenyl)ethanone (CID 82052829) is 2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(4-ethylsulfanylphenyl)ethanone.
What is the SMILES notation for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(4-ethylsulfanylphenyl)ethanone?
The canonical SMILES for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(4-ethylsulfanylphenyl)ethanone is CCSc1ccc(C(=O)CN2CCc3ccccc3C2)cc1.
What is the InChIKey of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(4-ethylsulfanylphenyl)ethanone?
The InChIKey is OMGYUOQQGLBJBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NOS/c1-2-22-18-9-7-16(8-10-18)19(21)14-20-12-11-15-5-3-4-6-17(15)13-20/h3-10H,2,11-14H2,1H3.
What are the key properties of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(4-ethylsulfanylphenyl)ethanone?
2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(4-ethylsulfanylphenyl)ethanone has a molecular weight of 311.45 g/mol, XLogP of 4.04, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(4-ethylsulfanylphenyl)ethanone is sourced from PubChem (CID 82052829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).