[(1S)-2-[3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoylamino]-1-thiophen-2-ylethyl]-dimethylazanium

C19H28N3O3S+ — CID 11928742

IUPAC[(1S)-2-[3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoylamino]-1-thiophen-2-ylethyl]-dimethylazanium
SMILESC[NH+](C)[C@@H](CNC(=O)CCN1C(=O)[C@H]2CCCC[C@@H]2C1=O)c1cccs1
InChIInChI=1S/C19H27N3O3S/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/h5,8,11,13-15H,3-4,6-7,9-10,12H2,1-2H3,(H,20,23)/p+1/t13-,14-,15-/m0/s1
InChIKeyOORGUBBECUHKII-KKUMJFAQSA-O
MW378.52 g/mol
LogP0.62
Rot. Bonds7

About [(1S)-2-[3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoylamino]-1-thiophen-2-ylethyl]-dimethylazanium

[(1S)-2-[3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoylamino]-1-thiophen-2-ylethyl]-dimethylazanium (PubChem CID 11928742) has the molecular formula C19H28N3O3S+ and a molecular weight of 378.52 g/mol. Its IUPAC name is [(1S)-2-[3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoylamino]-1-thiophen-2-ylethyl]-dimethylazanium.

Molecular Properties

Compound Name[(1S)-2-[3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoylamino]-1-thiophen-2-ylethyl]-dimethylazanium
PubChem CID11928742
Molecular FormulaC19H28N3O3S+
Molecular Weight378.52 g/mol
Exact Mass378.18
IUPAC Name[(1S)-2-[3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoylamino]-1-thiophen-2-ylethyl]-dimethylazanium
SMILESC[NH+](C)[C@@H](CNC(=O)CCN1C(=O)[C@H]2CCCC[C@@H]2C1=O)c1cccs1
InChIInChI=1S/C19H27N3O3S/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/h5,8,11,13-15H,3-4,6-7,9-10,12H2,1-2H3,(H,20,23)/p+1/t13-,14-,15-/m0/s1
InChIKeyOORGUBBECUHKII-KKUMJFAQSA-O
XLogP0.62
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.52
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(1S)-2-[3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoylamino]-1-thiophen-2-ylethyl]-dimethylazanium with MolForge

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Related Compounds

[(1R)-2-[3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoylamino]-1-phenylethyl]-dimethylazanium
CID 8918866
[(1R)-2-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]-1-thiophen-2-ylethyl]-dimethylazanium
CID 8504381
[(1S)-2-[3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoylamino]-1-(4-ethylphenyl)ethyl]-dimethylazanium
CID 11933492
3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(2S)-2-phenylpropyl]propanamide
CID 8912251
3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(2S)-2-(dimethylamino)-2-phenylethyl]propanamide
CID 11934827
3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(2S)-2-(2-chlorophenyl)-2-(dimethylamino)ethyl]propanamide
CID 8916242
[(1S)-2-[[2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetyl]amino]-1-(furan-2-yl)ethyl]-dimethylazanium
CID 2532602
3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[5,6,7,8-tetrahydronaphthalen-2-yl(thiophen-2-yl)methyl]propanamide
CID 24553076
2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(1S)-2-methyl-1-thiophen-2-ylpropyl]acetamide
CID 31735919
3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]propanamide
CID 11932186
3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[2-(2-methylphenyl)ethyl]propanamide
CID 9100919
[(1S)-2-(cyclohexylcarbamothioylamino)-1-thiophen-2-ylethyl]-dimethylazanium
CID 7945287

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-[3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoylamino]-1-thiophen-2-ylethyl]-dimethylazanium?
The IUPAC name of [(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) is [(1S)-2-[3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoylamino]-1-thiophen-2-ylethyl]-dimethylazanium.
What is the SMILES notation for [(1S)-2-[3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoylamino]-1-thiophen-2-ylethyl]-dimethylazanium?
The canonical SMILES for [(1S)-2-[3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoylamino]-1-thiophen-2-ylethyl]-dimethylazanium is C[NH+](C)[C@@H](CNC(=O)CCN1C(=O)[C@H]2CCCC[C@@H]2C1=O)c1cccs1.
What is the InChIKey of [(1S)-2-[3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoylamino]-1-thiophen-2-ylethyl]-dimethylazanium?
The InChIKey is OORGUBBECUHKII-KKUMJFAQSA-O. The full InChI is InChI=1S/C19H27N3O3S/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/h5,8,11,13-15H,3-4,6-7,9-10,12H2,1-2H3,(H,20,23)/p+1/t13-,14-,15-/m0/s1.
What are the key properties of [(1S)-2-[3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoylamino]-1-thiophen-2-ylethyl]-dimethylazanium?
[(1S)-2-[3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoylamino]-1-thiophen-2-ylethyl]-dimethylazanium has a molecular weight of 378.52 g/mol, XLogP of 0.62, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-[3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoylamino]-1-thiophen-2-ylethyl]-dimethylazanium is sourced from PubChem (CID 11928742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).