4-(2-bromo-2-thieno[3,2-b]thiophen-5-ylethyl)-3-chloropyridine

C13H9BrClNS2 — CID 112656055

IUPAC4-(2-bromo-2-thieno[3,2-b]thiophen-5-ylethyl)-3-chloropyridine
SMILESClc1cnccc1CC(Br)c1cc2sccc2s1
InChIInChI=1S/C13H9BrClNS2/c14-9(5-8-1-3-16-7-10(8)15)12-6-13-11(18-12)2-4-17-13/h1-4,6-7,9H,5H2
InChIKeySRTOJUYASOUUQQ-UHFFFAOYSA-N
MW358.71 g/mol
LogP5.69
Rot. Bonds3

About 4-(2-bromo-2-thieno[3,2-b]thiophen-5-ylethyl)-3-chloropyridine

4-(2-bromo-2-thieno[3,2-b]thiophen-5-ylethyl)-3-chloropyridine (PubChem CID 112656055) has the molecular formula C13H9BrClNS2 and a molecular weight of 358.71 g/mol. Its IUPAC name is 4-(2-bromo-2-thieno[3,2-b]thiophen-5-ylethyl)-3-chloropyridine.

Molecular Properties

Compound Name4-(2-bromo-2-thieno[3,2-b]thiophen-5-ylethyl)-3-chloropyridine
PubChem CID112656055
Molecular FormulaC13H9BrClNS2
Molecular Weight358.71 g/mol
Exact Mass356.90
IUPAC Name4-(2-bromo-2-thieno[3,2-b]thiophen-5-ylethyl)-3-chloropyridine
SMILESClc1cnccc1CC(Br)c1cc2sccc2s1
InChIInChI=1S/C13H9BrClNS2/c14-9(5-8-1-3-16-7-10(8)15)12-6-13-11(18-12)2-4-17-13/h1-4,6-7,9H,5H2
InChIKeySRTOJUYASOUUQQ-UHFFFAOYSA-N
XLogP5.69
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.71
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(3-chloro-4-pyridinyl)-1-thieno[3,2-b]thiophen-5-ylethanamine
CID 112655417
4-[2-(1-benzothiophen-2-yl)-2-bromoethyl]-3-chloropyridine
CID 112656160
5-[1-bromo-2-(4-methylphenyl)ethyl]thieno[3,2-b]thiophene
CID 80739568
2-pyridin-3-yl-1-thieno[3,2-b]thiophen-5-ylethanamine
CID 105034758
4-[2-bromo-2-(2,3-dichlorophenyl)ethyl]-3-chloropyridine
CID 112656071
2-(2-chlorophenyl)-1-thieno[3,2-b]thiophen-5-ylethanamine
CID 80745793
2-(3-chloro-4-pyridinyl)-1-thieno[3,2-b]pyridin-6-ylethanol
CID 81143765
4-(2-bromo-3-methylbutyl)-3-chloropyridine
CID 79841432
1-(1-benzothiophen-2-yl)-2-(3-chloro-4-pyridinyl)ethanamine
CID 112655446
4-[2-bromo-2-(5-methylfuran-3-yl)ethyl]-3-chloropyridine
CID 114824018
N-methyl-2-pyridin-3-yl-1-thieno[3,2-b]thiophen-5-ylethanamine
CID 105034571
4-(1-bromo-1-thieno[3,2-b]thiophen-5-ylpropan-2-yl)pyridine
CID 80739254

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromo-2-thieno[3,2-b]thiophen-5-ylethyl)-3-chloropyridine?
The IUPAC name of 4-(2-bromo-2-thieno[3,2-b]thiophen-5-ylethyl)-3-chloropyridine (CID 112656055) is 4-(2-bromo-2-thieno[3,2-b]thiophen-5-ylethyl)-3-chloropyridine.
What is the SMILES notation for 4-(2-bromo-2-thieno[3,2-b]thiophen-5-ylethyl)-3-chloropyridine?
The canonical SMILES for 4-(2-bromo-2-thieno[3,2-b]thiophen-5-ylethyl)-3-chloropyridine is Clc1cnccc1CC(Br)c1cc2sccc2s1.
What is the InChIKey of 4-(2-bromo-2-thieno[3,2-b]thiophen-5-ylethyl)-3-chloropyridine?
The InChIKey is SRTOJUYASOUUQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrClNS2/c14-9(5-8-1-3-16-7-10(8)15)12-6-13-11(18-12)2-4-17-13/h1-4,6-7,9H,5H2.
What are the key properties of 4-(2-bromo-2-thieno[3,2-b]thiophen-5-ylethyl)-3-chloropyridine?
4-(2-bromo-2-thieno[3,2-b]thiophen-5-ylethyl)-3-chloropyridine has a molecular weight of 358.71 g/mol, XLogP of 5.69, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromo-2-thieno[3,2-b]thiophen-5-ylethyl)-3-chloropyridine is sourced from PubChem (CID 112656055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).