(5-bromo-1-benzothiophen-3-yl)methyl-diethylazanium

C13H17BrNS+ — CID 6947550

IUPAC(5-bromo-1-benzothiophen-3-yl)methyl-diethylazanium
SMILESCC[NH+](CC)Cc1csc2ccc(Br)cc12
InChIInChI=1S/C13H16BrNS/c1-3-15(4-2)8-10-9-16-13-6-5-11(14)7-12(10)13/h5-7,9H,3-4,8H2,1-2H3/p+1
InChIKeyUCKBCOASIUMSBQ-UHFFFAOYSA-O
MW299.26 g/mol
LogP3.09
Rot. Bonds4

About (5-bromo-1-benzothiophen-3-yl)methyl-diethylazanium

(5-bromo-1-benzothiophen-3-yl)methyl-diethylazanium (PubChem CID 6947550) has the molecular formula C13H17BrNS+ and a molecular weight of 299.26 g/mol. Its IUPAC name is (5-bromo-1-benzothiophen-3-yl)methyl-diethylazanium.

Molecular Properties

Compound Name(5-bromo-1-benzothiophen-3-yl)methyl-diethylazanium
PubChem CID6947550
Molecular FormulaC13H17BrNS+
Molecular Weight299.26 g/mol
Exact Mass298.03
IUPAC Name(5-bromo-1-benzothiophen-3-yl)methyl-diethylazanium
SMILESCC[NH+](CC)Cc1csc2ccc(Br)cc12
InChIInChI=1S/C13H16BrNS/c1-3-15(4-2)8-10-9-16-13-6-5-11(14)7-12(10)13/h5-7,9H,3-4,8H2,1-2H3/p+1
InChIKeyUCKBCOASIUMSBQ-UHFFFAOYSA-O
XLogP3.09
TPSA4.44 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.26
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

(5-bromo-1-benzothiophen-3-yl)methyl-ethyl-(2-hydroxyethyl)azanium
CID 6947057
5-bromo-3-ethyl-1-benzothiophene
CID 11708535
(5-bromo-1-benzothiophen-3-yl)methyl-(2-hydroxyethyl)-methylazanium
CID 6947090
N-[2-(5-bromo-1-benzothiophen-3-yl)ethyl]propan-1-amine
CID 81048729
5-bromo-3-prop-2-enyl-1-benzothiophene
CID 154710400
1-benzothiophen-3-ylmethyl-ethyl-(2-hydroxyethyl)azanium
CID 6947086
N-[2-(5-bromo-1-benzothiophen-3-yl)ethyl]-2-methylpropan-2-amine
CID 81049656
3-(5-bromo-1-benzothiophen-3-yl)-2-methylpropanoic acid
CID 117120735
5-bromo-3-[(sulfinoamino)methyl]-1-benzothiophene
CID 68984698
1-[(5-bromo-1-benzothiophen-3-yl)methyl]piperazine
CID 117174683
N-(5-bromo-1-benzothiophen-3-yl)acetamide
CID 615287
2-[(5-bromo-1-benzothiophen-3-yl)amino]propanoic acid
CID 69381365

Frequently Asked Questions

What is the IUPAC name of (5-bromo-1-benzothiophen-3-yl)methyl-diethylazanium?
The IUPAC name of (5-bromo-1-benzothiophen-3-yl)methyl-diethylazanium (CID 6947550) is (5-bromo-1-benzothiophen-3-yl)methyl-diethylazanium.
What is the SMILES notation for (5-bromo-1-benzothiophen-3-yl)methyl-diethylazanium?
The canonical SMILES for (5-bromo-1-benzothiophen-3-yl)methyl-diethylazanium is CC[NH+](CC)Cc1csc2ccc(Br)cc12.
What is the InChIKey of (5-bromo-1-benzothiophen-3-yl)methyl-diethylazanium?
The InChIKey is UCKBCOASIUMSBQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H16BrNS/c1-3-15(4-2)8-10-9-16-13-6-5-11(14)7-12(10)13/h5-7,9H,3-4,8H2,1-2H3/p+1.
What are the key properties of (5-bromo-1-benzothiophen-3-yl)methyl-diethylazanium?
(5-bromo-1-benzothiophen-3-yl)methyl-diethylazanium has a molecular weight of 299.26 g/mol, XLogP of 3.09, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-1-benzothiophen-3-yl)methyl-diethylazanium is sourced from PubChem (CID 6947550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).