[(1R)-2-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]-1-thiophen-2-ylethyl]-dimethylazanium

C19H22N3O3S+ — CID 8504381

IUPAC[(1R)-2-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]-1-thiophen-2-ylethyl]-dimethylazanium
SMILESC[NH+](C)[C@H](CNC(=O)CCN1C(=O)c2ccccc2C1=O)c1cccs1
InChIInChI=1S/C19H21N3O3S/c1-21(2)15(16-8-5-11-26-16)12-20-17(23)9-10-22-18(24)13-6-3-4-7-14(13)19(22)25/h3-8,11,15H,9-10,12H2,1-2H3,(H,20,23)/p+1/t15-/m1/s1
InChIKeyNESAXZUVHLOQKX-OAHLLOKOSA-O
MW372.47 g/mol
LogP0.74
Rot. Bonds7

About [(1R)-2-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]-1-thiophen-2-ylethyl]-dimethylazanium

[(1R)-2-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]-1-thiophen-2-ylethyl]-dimethylazanium (PubChem CID 8504381) has the molecular formula C19H22N3O3S+ and a molecular weight of 372.47 g/mol. Its IUPAC name is [(1R)-2-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]-1-thiophen-2-ylethyl]-dimethylazanium.

Molecular Properties

Compound Name[(1R)-2-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]-1-thiophen-2-ylethyl]-dimethylazanium
PubChem CID8504381
Molecular FormulaC19H22N3O3S+
Molecular Weight372.47 g/mol
Exact Mass372.14
IUPAC Name[(1R)-2-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]-1-thiophen-2-ylethyl]-dimethylazanium
SMILESC[NH+](C)[C@H](CNC(=O)CCN1C(=O)c2ccccc2C1=O)c1cccs1
InChIInChI=1S/C19H21N3O3S/c1-21(2)15(16-8-5-11-26-16)12-20-17(23)9-10-22-18(24)13-6-3-4-7-14(13)19(22)25/h3-8,11,15H,9-10,12H2,1-2H3,(H,20,23)/p+1/t15-/m1/s1
InChIKeyNESAXZUVHLOQKX-OAHLLOKOSA-O
XLogP0.74
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(1R)-2-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]-1-thiophen-2-ylethyl]-dimethylazanium with MolForge

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Related Compounds

N-[(2S)-2-(dimethylamino)-2-thiophen-2-ylethyl]-3-(1,3-dioxoisoindol-2-yl)propanamide
CID 8504380
[(1S)-2-[3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoylamino]-1-thiophen-2-ylethyl]-dimethylazanium
CID 11928742
N-[2-(diethylamino)-2-thiophen-2-ylethyl]-3-(1,3-dioxoisoindol-2-yl)propanamide
CID 112503950
3-(1,3-dioxoisoindol-2-yl)-N-[(1S)-1-thiophen-2-ylethyl]propanamide
CID 51534434
3-(1,3-dioxoisoindol-2-yl)-N-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]propanamide
CID 8854781
2-[[3-(1,3-dioxoisoindol-2-yl)propanoylamino]methyl]-4-methylpentanoic acid
CID 119252720
4-(1,3-dioxoisoindol-2-yl)-N-(2-pyrazol-1-yl-2-thiophen-2-ylethyl)butanamide
CID 122265180
3-(1,3-dioxoisoindol-2-yl)-N-[(2R)-2-phenyl-2-pyrrolidin-1-ylethyl]propanamide
CID 8798720
2-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]ethyl-di(propan-2-yl)azanium
CID 8919123
3-(1,3-dioxoisoindol-2-yl)-N-[(2S)-2-ethylhexyl]propanamide
CID 8712890
N-[2-(diethylamino)-2-thiophen-2-ylethyl]-2-(1,3-dioxoisoindol-2-yl)acetamide
CID 112503947
N-(2,2-dimethyl-1-thiophen-2-ylpropyl)-4-(1,3-dioxoisoindol-2-yl)butanamide
CID 55661677

Frequently Asked Questions

What is the IUPAC name of [(1R)-2-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]-1-thiophen-2-ylethyl]-dimethylazanium?
The IUPAC name of [(1R)-2-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]-1-thiophen-2-ylethyl]-dimethylazanium (CID 8504381) is [(1R)-2-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]-1-thiophen-2-ylethyl]-dimethylazanium.
What is the SMILES notation for [(1R)-2-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]-1-thiophen-2-ylethyl]-dimethylazanium?
The canonical SMILES for [(1R)-2-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]-1-thiophen-2-ylethyl]-dimethylazanium is C[NH+](C)[C@H](CNC(=O)CCN1C(=O)c2ccccc2C1=O)c1cccs1.
What is the InChIKey of [(1R)-2-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]-1-thiophen-2-ylethyl]-dimethylazanium?
The InChIKey is NESAXZUVHLOQKX-OAHLLOKOSA-O. The full InChI is InChI=1S/C19H21N3O3S/c1-21(2)15(16-8-5-11-26-16)12-20-17(23)9-10-22-18(24)13-6-3-4-7-14(13)19(22)25/h3-8,11,15H,9-10,12H2,1-2H3,(H,20,23)/p+1/t15-/m1/s1.
What are the key properties of [(1R)-2-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]-1-thiophen-2-ylethyl]-dimethylazanium?
[(1R)-2-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]-1-thiophen-2-ylethyl]-dimethylazanium has a molecular weight of 372.47 g/mol, XLogP of 0.74, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]-1-thiophen-2-ylethyl]-dimethylazanium is sourced from PubChem (CID 8504381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).