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

C13H17BrNOS+ — CID 6947057

IUPAC(5-bromo-1-benzothiophen-3-yl)methyl-ethyl-(2-hydroxyethyl)azanium
SMILESCC[NH+](CCO)Cc1csc2ccc(Br)cc12
InChIInChI=1S/C13H16BrNOS/c1-2-15(5-6-16)8-10-9-17-13-4-3-11(14)7-12(10)13/h3-4,7,9,16H,2,5-6,8H2,1H3/p+1
InChIKeyQLDCYLXQWZJOHQ-UHFFFAOYSA-O
MW315.26 g/mol
LogP2.06
Rot. Bonds5

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

(5-bromo-1-benzothiophen-3-yl)methyl-ethyl-(2-hydroxyethyl)azanium (PubChem CID 6947057) has the molecular formula C13H17BrNOS+ and a molecular weight of 315.26 g/mol. Its IUPAC name is (5-bromo-1-benzothiophen-3-yl)methyl-ethyl-(2-hydroxyethyl)azanium.

Molecular Properties

Compound Name(5-bromo-1-benzothiophen-3-yl)methyl-ethyl-(2-hydroxyethyl)azanium
PubChem CID6947057
Molecular FormulaC13H17BrNOS+
Molecular Weight315.26 g/mol
Exact Mass314.02
IUPAC Name(5-bromo-1-benzothiophen-3-yl)methyl-ethyl-(2-hydroxyethyl)azanium
SMILESCC[NH+](CCO)Cc1csc2ccc(Br)cc12
InChIInChI=1S/C13H16BrNOS/c1-2-15(5-6-16)8-10-9-17-13-4-3-11(14)7-12(10)13/h3-4,7,9,16H,2,5-6,8H2,1H3/p+1
InChIKeyQLDCYLXQWZJOHQ-UHFFFAOYSA-O
XLogP2.06
TPSA24.67 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.26
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(5-bromo-1-benzothiophen-3-yl)methyl-diethylazanium
CID 6947550
(5-bromo-1-benzothiophen-3-yl)methyl-(2-hydroxyethyl)-methylazanium
CID 6947090
1-benzothiophen-3-ylmethyl-ethyl-(2-hydroxyethyl)azanium
CID 6947086
5-bromo-3-ethyl-1-benzothiophene
CID 11708535
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
5-bromo-3-[(sulfinoamino)methyl]-1-benzothiophene
CID 68984698
N-[2-(5-bromo-1-benzothiophen-3-yl)ethyl]-2-methylpropan-2-amine
CID 81049656
2-[(5-bromo-1-benzothiophen-3-yl)amino]propanoic acid
CID 69381365
N-(5-bromo-1-benzothiophen-3-yl)acetamide
CID 615287
1-[(5-bromo-1-benzothiophen-3-yl)methyl]piperazine
CID 117174683

Frequently Asked Questions

What is the IUPAC name of (5-bromo-1-benzothiophen-3-yl)methyl-ethyl-(2-hydroxyethyl)azanium?
The IUPAC name of (5-bromo-1-benzothiophen-3-yl)methyl-ethyl-(2-hydroxyethyl)azanium (CID 6947057) is (5-bromo-1-benzothiophen-3-yl)methyl-ethyl-(2-hydroxyethyl)azanium.
What is the SMILES notation for (5-bromo-1-benzothiophen-3-yl)methyl-ethyl-(2-hydroxyethyl)azanium?
The canonical SMILES for (5-bromo-1-benzothiophen-3-yl)methyl-ethyl-(2-hydroxyethyl)azanium is CC[NH+](CCO)Cc1csc2ccc(Br)cc12.
What is the InChIKey of (5-bromo-1-benzothiophen-3-yl)methyl-ethyl-(2-hydroxyethyl)azanium?
The InChIKey is QLDCYLXQWZJOHQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H16BrNOS/c1-2-15(5-6-16)8-10-9-17-13-4-3-11(14)7-12(10)13/h3-4,7,9,16H,2,5-6,8H2,1H3/p+1.
What are the key properties of (5-bromo-1-benzothiophen-3-yl)methyl-ethyl-(2-hydroxyethyl)azanium?
(5-bromo-1-benzothiophen-3-yl)methyl-ethyl-(2-hydroxyethyl)azanium has a molecular weight of 315.26 g/mol, XLogP of 2.06, 5 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-ethyl-(2-hydroxyethyl)azanium is sourced from PubChem (CID 6947057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).