2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfinyl-2-phenylacetic acid

C19H19NO4S — CID 123119159

IUPAC2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfinyl-2-phenylacetic acid
SMILESO=C(O)C(c1ccccc1)S(=O)CC(=O)N1CCc2ccccc2C1
InChIInChI=1S/C19H19NO4S/c21-17(20-11-10-14-6-4-5-9-16(14)12-20)13-25(24)18(19(22)23)15-7-2-1-3-8-15/h1-9,18H,10-13H2,(H,22,23)
InChIKeyNEKZBUYZVGLRLR-UHFFFAOYSA-N
MW357.43 g/mol
LogP2.15
Rot. Bonds5

About 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfinyl-2-phenylacetic acid

2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfinyl-2-phenylacetic acid (PubChem CID 123119159) has the molecular formula C19H19NO4S and a molecular weight of 357.43 g/mol. Its IUPAC name is 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfinyl-2-phenylacetic acid.

Molecular Properties

Compound Name2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfinyl-2-phenylacetic acid
PubChem CID123119159
Molecular FormulaC19H19NO4S
Molecular Weight357.43 g/mol
Exact Mass357.10
IUPAC Name2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfinyl-2-phenylacetic acid
SMILESO=C(O)C(c1ccccc1)S(=O)CC(=O)N1CCc2ccccc2C1
InChIInChI=1S/C19H19NO4S/c21-17(20-11-10-14-6-4-5-9-16(14)12-20)13-25(24)18(19(22)23)15-7-2-1-3-8-15/h1-9,18H,10-13H2,(H,22,23)
InChIKeyNEKZBUYZVGLRLR-UHFFFAOYSA-N
XLogP2.15
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.43
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfinyl-2-phenylacetic acid
CID 123099669
2-(benzhydrylamino)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 8005837
2-[benzhydryl(methyl)amino]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 27071730
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxyethanone
CID 16769566
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-[(R)-phenyl(thiophen-2-yl)methyl]azanium
CID 8862340
(2R)-2-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]propanoic acid
CID 83194342
5-(3,4-dihydro-1H-isoquinolin-2-yl)-5-oxopentanoic acid
CID 27396946
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypropan-1-one
CID 82112750
(3S)-5-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-5-oxopentanoic acid
CID 41244365
N-benzhydryl-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoacetamide
CID 108508045
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] benzoate
CID 2365522
3-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]propanoic acid
CID 43466454

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfinyl-2-phenylacetic acid?
The IUPAC name of 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfinyl-2-phenylacetic acid (CID 123119159) is 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfinyl-2-phenylacetic acid.
What is the SMILES notation for 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfinyl-2-phenylacetic acid?
The canonical SMILES for 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfinyl-2-phenylacetic acid is O=C(O)C(c1ccccc1)S(=O)CC(=O)N1CCc2ccccc2C1.
What is the InChIKey of 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfinyl-2-phenylacetic acid?
The InChIKey is NEKZBUYZVGLRLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO4S/c21-17(20-11-10-14-6-4-5-9-16(14)12-20)13-25(24)18(19(22)23)15-7-2-1-3-8-15/h1-9,18H,10-13H2,(H,22,23).
What are the key properties of 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfinyl-2-phenylacetic acid?
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfinyl-2-phenylacetic acid has a molecular weight of 357.43 g/mol, XLogP of 2.15, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfinyl-2-phenylacetic acid is sourced from PubChem (CID 123119159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).