[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-[(R)-phenyl(thiophen-2-yl)methyl]azanium

C22H23N2OS+ — CID 8862340

IUPAC[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-[(R)-phenyl(thiophen-2-yl)methyl]azanium
SMILESO=C(C[NH2+][C@H](c1ccccc1)c1cccs1)N1CCc2ccccc2C1
InChIInChI=1S/C22H22N2OS/c25-21(24-13-12-17-7-4-5-10-19(17)16-24)15-23-22(20-11-6-14-26-20)18-8-2-1-3-9-18/h1-11,14,22-23H,12-13,15-16H2/p+1/t22-/m1/s1
InChIKeyYTASXAZCINZOCN-JOCHJYFZSA-O
MW363.51 g/mol
LogP2.99
Rot. Bonds5

About [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-[(R)-phenyl(thiophen-2-yl)methyl]azanium

[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-[(R)-phenyl(thiophen-2-yl)methyl]azanium (PubChem CID 8862340) has the molecular formula C22H23N2OS+ and a molecular weight of 363.51 g/mol. Its IUPAC name is [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-[(R)-phenyl(thiophen-2-yl)methyl]azanium.

Molecular Properties

Compound Name[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-[(R)-phenyl(thiophen-2-yl)methyl]azanium
PubChem CID8862340
Molecular FormulaC22H23N2OS+
Molecular Weight363.51 g/mol
Exact Mass363.15
IUPAC Name[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-[(R)-phenyl(thiophen-2-yl)methyl]azanium
SMILESO=C(C[NH2+][C@H](c1ccccc1)c1cccs1)N1CCc2ccccc2C1
InChIInChI=1S/C22H22N2OS/c25-21(24-13-12-17-7-4-5-10-19(17)16-24)15-23-22(20-11-6-14-26-20)18-8-2-1-3-9-18/h1-11,14,22-23H,12-13,15-16H2/p+1/t22-/m1/s1
InChIKeyYTASXAZCINZOCN-JOCHJYFZSA-O
XLogP2.99
TPSA36.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.51
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-[(R)-phenyl(thiophen-2-yl)methyl]azanium with MolForge

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Related Compounds

2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfinyl-2-phenylacetic acid
CID 123119159
[2-oxo-2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]ethyl]-[(S)-phenyl(thiophen-2-yl)methyl]azanium
CID 8866542
[(1R)-1-(4-chlorophenyl)ethyl]-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]azanium
CID 8635570
[2-oxo-2-[4-[2-oxo-2-(propylamino)ethyl]piperazin-4-ium-1-yl]ethyl]-[(R)-phenyl(thiophen-2-yl)methyl]azanium
CID 8865460
[2-oxo-2-[4-[2-oxo-2-(propylamino)ethyl]piperazin-4-ium-1-yl]ethyl]-[(S)-phenyl(thiophen-2-yl)methyl]azanium
CID 8865450
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-[(1-ethoxycarbonylpiperidin-4-yl)amino]-2-oxoethyl]-[(S)-phenyl(thiophen-2-yl)methyl]azanium
CID 8866073
[2-oxo-2-(4-pyrrolidin-1-ylanilino)ethyl]-[(S)-phenyl(thiophen-2-yl)methyl]azanium
CID 9029961
1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)urea
CID 86882100
[2-[4-(azepan-1-yl)anilino]-2-oxoethyl]-[(R)-phenyl(thiophen-2-yl)methyl]azanium
CID 9298013

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-[(R)-phenyl(thiophen-2-yl)methyl]azanium?
The IUPAC name of [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-[(R)-phenyl(thiophen-2-yl)methyl]azanium (CID 8862340) is [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-[(R)-phenyl(thiophen-2-yl)methyl]azanium.
What is the SMILES notation for [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-[(R)-phenyl(thiophen-2-yl)methyl]azanium?
The canonical SMILES for [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-[(R)-phenyl(thiophen-2-yl)methyl]azanium is O=C(C[NH2+][C@H](c1ccccc1)c1cccs1)N1CCc2ccccc2C1.
What is the InChIKey of [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-[(R)-phenyl(thiophen-2-yl)methyl]azanium?
The InChIKey is YTASXAZCINZOCN-JOCHJYFZSA-O. The full InChI is InChI=1S/C22H22N2OS/c25-21(24-13-12-17-7-4-5-10-19(17)16-24)15-23-22(20-11-6-14-26-20)18-8-2-1-3-9-18/h1-11,14,22-23H,12-13,15-16H2/p+1/t22-/m1/s1.
What are the key properties of [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-[(R)-phenyl(thiophen-2-yl)methyl]azanium?
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-[(R)-phenyl(thiophen-2-yl)methyl]azanium has a molecular weight of 363.51 g/mol, XLogP of 2.99, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-[(R)-phenyl(thiophen-2-yl)methyl]azanium is sourced from PubChem (CID 8862340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).