(5-bromo-1-benzothiophen-3-yl)methyl-(2-hydroxyethyl)-methylazanium

C12H15BrNOS+ — CID 6947090

IUPAC(5-bromo-1-benzothiophen-3-yl)methyl-(2-hydroxyethyl)-methylazanium
SMILESC[NH+](CCO)Cc1csc2ccc(Br)cc12
InChIInChI=1S/C12H14BrNOS/c1-14(4-5-15)7-9-8-16-12-3-2-10(13)6-11(9)12/h2-3,6,8,15H,4-5,7H2,1H3/p+1
InChIKeyJXPVCNGSANTUCF-UHFFFAOYSA-O
MW301.23 g/mol
LogP1.67
Rot. Bonds4

About (5-bromo-1-benzothiophen-3-yl)methyl-(2-hydroxyethyl)-methylazanium

(5-bromo-1-benzothiophen-3-yl)methyl-(2-hydroxyethyl)-methylazanium (PubChem CID 6947090) has the molecular formula C12H15BrNOS+ and a molecular weight of 301.23 g/mol. Its IUPAC name is (5-bromo-1-benzothiophen-3-yl)methyl-(2-hydroxyethyl)-methylazanium.

Molecular Properties

Compound Name(5-bromo-1-benzothiophen-3-yl)methyl-(2-hydroxyethyl)-methylazanium
PubChem CID6947090
Molecular FormulaC12H15BrNOS+
Molecular Weight301.23 g/mol
Exact Mass300.01
IUPAC Name(5-bromo-1-benzothiophen-3-yl)methyl-(2-hydroxyethyl)-methylazanium
SMILESC[NH+](CCO)Cc1csc2ccc(Br)cc12
InChIInChI=1S/C12H14BrNOS/c1-14(4-5-15)7-9-8-16-12-3-2-10(13)6-11(9)12/h2-3,6,8,15H,4-5,7H2,1H3/p+1
InChIKeyJXPVCNGSANTUCF-UHFFFAOYSA-O
XLogP1.67
TPSA24.67 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.23
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (5-bromo-1-benzothiophen-3-yl)methyl-(2-hydroxyethyl)-methylazanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5-bromo-1-benzothiophen-3-yl)methyl-ethyl-(2-hydroxyethyl)azanium
CID 6947057
(5-bromo-1-benzothiophen-3-yl)methyl-diethylazanium
CID 6947550
5-bromo-3-ethyl-1-benzothiophene
CID 11708535
5-bromo-3-[(sulfinoamino)methyl]-1-benzothiophene
CID 68984698
N-[2-(5-bromo-1-benzothiophen-3-yl)ethyl]-2-methylpropan-2-amine
CID 81049656
N-[2-(5-bromo-1-benzothiophen-3-yl)ethyl]propan-1-amine
CID 81048729
5-bromo-3-prop-2-enyl-1-benzothiophene
CID 154710400
3-(5-bromo-1-benzothiophen-3-yl)-2-methylpropanoic acid
CID 117120735
1-[(5-bromo-1-benzothiophen-3-yl)methyl]piperazine
CID 117174683
2-[(5-bromo-1-benzothiophen-3-yl)amino]propanoic acid
CID 69381365
N-[2-(5-bromo-1-benzothiophen-3-yl)ethyl]-2,2,2-trifluoroacetamide
CID 11725534
1-benzothiophen-3-ylmethyl-ethyl-(2-hydroxyethyl)azanium
CID 6947086

Frequently Asked Questions

What is the IUPAC name of (5-bromo-1-benzothiophen-3-yl)methyl-(2-hydroxyethyl)-methylazanium?
The IUPAC name of (5-bromo-1-benzothiophen-3-yl)methyl-(2-hydroxyethyl)-methylazanium (CID 6947090) is (5-bromo-1-benzothiophen-3-yl)methyl-(2-hydroxyethyl)-methylazanium.
What is the SMILES notation for (5-bromo-1-benzothiophen-3-yl)methyl-(2-hydroxyethyl)-methylazanium?
The canonical SMILES for (5-bromo-1-benzothiophen-3-yl)methyl-(2-hydroxyethyl)-methylazanium is C[NH+](CCO)Cc1csc2ccc(Br)cc12.
What is the InChIKey of (5-bromo-1-benzothiophen-3-yl)methyl-(2-hydroxyethyl)-methylazanium?
The InChIKey is JXPVCNGSANTUCF-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H14BrNOS/c1-14(4-5-15)7-9-8-16-12-3-2-10(13)6-11(9)12/h2-3,6,8,15H,4-5,7H2,1H3/p+1.
What are the key properties of (5-bromo-1-benzothiophen-3-yl)methyl-(2-hydroxyethyl)-methylazanium?
(5-bromo-1-benzothiophen-3-yl)methyl-(2-hydroxyethyl)-methylazanium has a molecular weight of 301.23 g/mol, XLogP of 1.67, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-1-benzothiophen-3-yl)methyl-(2-hydroxyethyl)-methylazanium is sourced from PubChem (CID 6947090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).