1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[(3-methylphenyl)methylsulfinyl]ethanone

C19H21NO2S — CID 56827538

IUPAC1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[(3-methylphenyl)methylsulfinyl]ethanone
SMILESCc1cccc(CS(=O)CC(=O)N2CCc3ccccc3C2)c1
InChIInChI=1S/C19H21NO2S/c1-15-5-4-6-16(11-15)13-23(22)14-19(21)20-10-9-17-7-2-3-8-18(17)12-20/h2-8,11H,9-10,12-14H2,1H3
InChIKeyXNNYBNPWTIESDV-UHFFFAOYSA-N
MW327.45 g/mol
LogP2.83
Rot. Bonds4

About 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[(3-methylphenyl)methylsulfinyl]ethanone

1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[(3-methylphenyl)methylsulfinyl]ethanone (PubChem CID 56827538) has the molecular formula C19H21NO2S and a molecular weight of 327.45 g/mol. Its IUPAC name is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[(3-methylphenyl)methylsulfinyl]ethanone.

Molecular Properties

Compound Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[(3-methylphenyl)methylsulfinyl]ethanone
PubChem CID56827538
Molecular FormulaC19H21NO2S
Molecular Weight327.45 g/mol
Exact Mass327.13
IUPAC Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[(3-methylphenyl)methylsulfinyl]ethanone
SMILESCc1cccc(CS(=O)CC(=O)N2CCc3ccccc3C2)c1
InChIInChI=1S/C19H21NO2S/c1-15-5-4-6-16(11-15)13-23(22)14-19(21)20-10-9-17-7-2-3-8-18(17)12-20/h2-8,11H,9-10,12-14H2,1H3
InChIKeyXNNYBNPWTIESDV-UHFFFAOYSA-N
XLogP2.83
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.45
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2-benzylsulfinylacetyl)piperidin-4-one
CID 64641270
N-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]phenyl]-N-[(3-methylphenyl)methyl]thiophene-2-carboxamide
CID 46046849
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxyethanone
CID 16769566
2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-[(3-methylphenyl)methyl]pyridine-4-carboxamide
CID 109085689
2-(2-bromo-4-methylanilino)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 33163163
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfinyl-2-phenylacetic acid
CID 123119159
3-(3-methylphenyl)-1-(1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-5-yl)propan-1-one
CID 112535684
1-(3,4-dimethylphenyl)-2-[(3-methylphenyl)methylsulfinyl]ethanone
CID 64637394
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(dimethylamino)ethanone
CID 4016207
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypropan-1-one
CID 82112750
3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[(4-methylphenyl)methyl]-3-oxopropanamide
CID 108945714
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-[(2-methylpropan-2-yl)oxy]phenyl]ethanone
CID 110437097

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[(3-methylphenyl)methylsulfinyl]ethanone?
The IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[(3-methylphenyl)methylsulfinyl]ethanone (CID 56827538) is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[(3-methylphenyl)methylsulfinyl]ethanone.
What is the SMILES notation for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[(3-methylphenyl)methylsulfinyl]ethanone?
The canonical SMILES for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[(3-methylphenyl)methylsulfinyl]ethanone is Cc1cccc(CS(=O)CC(=O)N2CCc3ccccc3C2)c1.
What is the InChIKey of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[(3-methylphenyl)methylsulfinyl]ethanone?
The InChIKey is XNNYBNPWTIESDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO2S/c1-15-5-4-6-16(11-15)13-23(22)14-19(21)20-10-9-17-7-2-3-8-18(17)12-20/h2-8,11H,9-10,12-14H2,1H3.
What are the key properties of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[(3-methylphenyl)methylsulfinyl]ethanone?
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[(3-methylphenyl)methylsulfinyl]ethanone has a molecular weight of 327.45 g/mol, XLogP of 2.83, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[(3-methylphenyl)methylsulfinyl]ethanone is sourced from PubChem (CID 56827538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).