2-(1,3-dioxoisoindol-2-yl)ethyl-ethyl-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]azanium

C19H22N3O3S+ — CID 8792516

IUPAC2-(1,3-dioxoisoindol-2-yl)ethyl-ethyl-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]azanium
SMILESCC[NH+](CCN1C(=O)c2ccccc2C1=O)CC(=O)NCc1cccs1
InChIInChI=1S/C19H21N3O3S/c1-2-21(13-17(23)20-12-14-6-5-11-26-14)9-10-22-18(24)15-7-3-4-8-16(15)19(22)25/h3-8,11H,2,9-10,12-13H2,1H3,(H,20,23)/p+1
InChIKeyTYMYURFLTUZXKN-UHFFFAOYSA-O
MW372.47 g/mol
LogP0.57
Rot. Bonds8

About 2-(1,3-dioxoisoindol-2-yl)ethyl-ethyl-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]azanium

2-(1,3-dioxoisoindol-2-yl)ethyl-ethyl-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]azanium (PubChem CID 8792516) has the molecular formula C19H22N3O3S+ and a molecular weight of 372.47 g/mol. Its IUPAC name is 2-(1,3-dioxoisoindol-2-yl)ethyl-ethyl-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]azanium.

Molecular Properties

Compound Name2-(1,3-dioxoisoindol-2-yl)ethyl-ethyl-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]azanium
PubChem CID8792516
Molecular FormulaC19H22N3O3S+
Molecular Weight372.47 g/mol
Exact Mass372.14
IUPAC Name2-(1,3-dioxoisoindol-2-yl)ethyl-ethyl-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]azanium
SMILESCC[NH+](CCN1C(=O)c2ccccc2C1=O)CC(=O)NCc1cccs1
InChIInChI=1S/C19H21N3O3S/c1-2-21(13-17(23)20-12-14-6-5-11-26-14)9-10-22-18(24)15-7-3-4-8-16(15)19(22)25/h3-8,11H,2,9-10,12-13H2,1H3,(H,20,23)/p+1
InChIKeyTYMYURFLTUZXKN-UHFFFAOYSA-O
XLogP0.57
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(1,3-dioxoisoindol-2-yl)ethyl-bis(thiophen-2-ylmethyl)azanium
CID 8800688
4-(1,3-dioxoisoindol-2-yl)-N-ethyl-N-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]butanamide
CID 8960886
ethyl-[2-oxo-2-(2-propan-2-ylanilino)ethyl]-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]azanium
CID 8906119
N-(thiophen-2-ylmethyl)-2-(2,4,5-trioxo-3-propylimidazolidin-1-yl)acetamide
CID 8626377
ethyl-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]azanium
CID 7988270
ethyl-[2-(4-ethylanilino)-2-oxoethyl]-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]azanium
CID 8906112
ethyl-[2-(2-methylpropylcarbamoylamino)-2-oxoethyl]-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]azanium
CID 8905716
[2-(1-adamantylmethylamino)-2-oxoethyl]-ethyl-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]azanium
CID 8905656
ethyl-[2-oxo-2-(4-piperidin-1-ylanilino)ethyl]-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]azanium
CID 8592055
ethyl-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]azanium
CID 8906338
2-(10-thiophen-2-yldecyl)isoindole-1,3-dione
CID 22115174
2-(ethylamino)-N-(thiophen-2-ylmethyl)acetamide;hydrochloride
CID 43810411

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dioxoisoindol-2-yl)ethyl-ethyl-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]azanium?
The IUPAC name of 2-(1,3-dioxoisoindol-2-yl)ethyl-ethyl-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]azanium (CID 8792516) is 2-(1,3-dioxoisoindol-2-yl)ethyl-ethyl-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]azanium.
What is the SMILES notation for 2-(1,3-dioxoisoindol-2-yl)ethyl-ethyl-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]azanium?
The canonical SMILES for 2-(1,3-dioxoisoindol-2-yl)ethyl-ethyl-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]azanium is CC[NH+](CCN1C(=O)c2ccccc2C1=O)CC(=O)NCc1cccs1.
What is the InChIKey of 2-(1,3-dioxoisoindol-2-yl)ethyl-ethyl-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]azanium?
The InChIKey is TYMYURFLTUZXKN-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H21N3O3S/c1-2-21(13-17(23)20-12-14-6-5-11-26-14)9-10-22-18(24)15-7-3-4-8-16(15)19(22)25/h3-8,11H,2,9-10,12-13H2,1H3,(H,20,23)/p+1.
What are the key properties of 2-(1,3-dioxoisoindol-2-yl)ethyl-ethyl-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]azanium?
2-(1,3-dioxoisoindol-2-yl)ethyl-ethyl-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]azanium has a molecular weight of 372.47 g/mol, XLogP of 0.57, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dioxoisoindol-2-yl)ethyl-ethyl-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]azanium is sourced from PubChem (CID 8792516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).