5-[1-(3-bromothiophen-2-yl)ethylamino]isoindole-1,3-dione

C14H11BrN2O2S — CID 43766297

IUPAC5-[1-(3-bromothiophen-2-yl)ethylamino]isoindole-1,3-dione
SMILESCC(Nc1ccc2c(c1)C(=O)NC2=O)c1sccc1Br
InChIInChI=1S/C14H11BrN2O2S/c1-7(12-11(15)4-5-20-12)16-8-2-3-9-10(6-8)14(19)17-13(9)18/h2-7,16H,1H3,(H,17,18,19)
InChIKeyKTVQFKYAYNFNJH-UHFFFAOYSA-N
MW351.23 g/mol
LogP3.57
Rot. Bonds3

About 5-[1-(3-bromothiophen-2-yl)ethylamino]isoindole-1,3-dione

5-[1-(3-bromothiophen-2-yl)ethylamino]isoindole-1,3-dione (PubChem CID 43766297) has the molecular formula C14H11BrN2O2S and a molecular weight of 351.23 g/mol. Its IUPAC name is 5-[1-(3-bromothiophen-2-yl)ethylamino]isoindole-1,3-dione.

Molecular Properties

Compound Name5-[1-(3-bromothiophen-2-yl)ethylamino]isoindole-1,3-dione
PubChem CID43766297
Molecular FormulaC14H11BrN2O2S
Molecular Weight351.23 g/mol
Exact Mass349.97
IUPAC Name5-[1-(3-bromothiophen-2-yl)ethylamino]isoindole-1,3-dione
SMILESCC(Nc1ccc2c(c1)C(=O)NC2=O)c1sccc1Br
InChIInChI=1S/C14H11BrN2O2S/c1-7(12-11(15)4-5-20-12)16-8-2-3-9-10(6-8)14(19)17-13(9)18/h2-7,16H,1H3,(H,17,18,19)
InChIKeyKTVQFKYAYNFNJH-UHFFFAOYSA-N
XLogP3.57
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.23
LogP ≤ 53.57
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

4-bromo-N-[1-(3-bromothiophen-2-yl)ethyl]-3-methylaniline
CID 43759920
6-[1-(3-bromothiophen-2-yl)ethylamino]-2-methyl-4H-1,4-benzoxazin-3-one
CID 43781541
N-[1-(3-bromothiophen-2-yl)ethyl]-3-chloro-4-methylaniline
CID 43757455
N-[1-(3-bromothiophen-2-yl)ethyl]-1H-indol-5-amine
CID 43768700
5-[1-(2-methyl-1,3-thiazol-4-yl)ethylamino]isoindole-1,3-dione
CID 43670137
5-[(2-methyl-1-thiophen-2-ylpropyl)amino]isoindole-1,3-dione
CID 43766284
5-[1-(3-bromothiophen-2-yl)ethylamino]-1-methylpyridin-2-one
CID 54866057
N-[1-(3-bromothiophen-2-yl)ethyl]-4-methylsulfonylaniline
CID 43761452
3-[1-(3-bromothiophen-2-yl)ethylamino]phenol
CID 43771069
N-[1-(3-bromothiophen-2-yl)ethyl]-4-methylsulfanylaniline
CID 43759216
5-[1-(2-methylphenyl)ethylamino]isoindole-1,3-dione
CID 43197044
4-N-[1-(3-bromothiophen-2-yl)ethyl]-2-chloro-1-N,1-N-dimethylbenzene-1,4-diamine
CID 55191782

Frequently Asked Questions

What is the IUPAC name of 5-[1-(3-bromothiophen-2-yl)ethylamino]isoindole-1,3-dione?
The IUPAC name of 5-[1-(3-bromothiophen-2-yl)ethylamino]isoindole-1,3-dione (CID 43766297) is 5-[1-(3-bromothiophen-2-yl)ethylamino]isoindole-1,3-dione.
What is the SMILES notation for 5-[1-(3-bromothiophen-2-yl)ethylamino]isoindole-1,3-dione?
The canonical SMILES for 5-[1-(3-bromothiophen-2-yl)ethylamino]isoindole-1,3-dione is CC(Nc1ccc2c(c1)C(=O)NC2=O)c1sccc1Br.
What is the InChIKey of 5-[1-(3-bromothiophen-2-yl)ethylamino]isoindole-1,3-dione?
The InChIKey is KTVQFKYAYNFNJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrN2O2S/c1-7(12-11(15)4-5-20-12)16-8-2-3-9-10(6-8)14(19)17-13(9)18/h2-7,16H,1H3,(H,17,18,19).
What are the key properties of 5-[1-(3-bromothiophen-2-yl)ethylamino]isoindole-1,3-dione?
5-[1-(3-bromothiophen-2-yl)ethylamino]isoindole-1,3-dione has a molecular weight of 351.23 g/mol, XLogP of 3.57, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(3-bromothiophen-2-yl)ethylamino]isoindole-1,3-dione is sourced from PubChem (CID 43766297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).