4-(5-chloro-1-benzothiophen-2-yl)-1,2,3,6-tetrahydropyridine

C13H12ClNS — CID 18797335

IUPAC4-(5-chloro-1-benzothiophen-2-yl)-1,2,3,6-tetrahydropyridine
SMILESClc1ccc2sc(C3=CCNCC3)cc2c1
InChIInChI=1S/C13H12ClNS/c14-11-1-2-12-10(7-11)8-13(16-12)9-3-5-15-6-4-9/h1-3,7-8,15H,4-6H2
InChIKeyXAWQDEFXCWICFE-UHFFFAOYSA-N
MW249.77 g/mol
LogP3.93
Rot. Bonds1

About 4-(5-chloro-1-benzothiophen-2-yl)-1,2,3,6-tetrahydropyridine

4-(5-chloro-1-benzothiophen-2-yl)-1,2,3,6-tetrahydropyridine (PubChem CID 18797335) has the molecular formula C13H12ClNS and a molecular weight of 249.77 g/mol. Its IUPAC name is 4-(5-chloro-1-benzothiophen-2-yl)-1,2,3,6-tetrahydropyridine.

Molecular Properties

Compound Name4-(5-chloro-1-benzothiophen-2-yl)-1,2,3,6-tetrahydropyridine
PubChem CID18797335
Molecular FormulaC13H12ClNS
Molecular Weight249.77 g/mol
Exact Mass249.04
IUPAC Name4-(5-chloro-1-benzothiophen-2-yl)-1,2,3,6-tetrahydropyridine
SMILESClc1ccc2sc(C3=CCNCC3)cc2c1
InChIInChI=1S/C13H12ClNS/c14-11-1-2-12-10(7-11)8-13(16-12)9-3-5-15-6-4-9/h1-3,7-8,15H,4-6H2
InChIKeyXAWQDEFXCWICFE-UHFFFAOYSA-N
XLogP3.93
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.77
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(5-chloro-1-benzothiophen-2-yl)-1,2,3,6-tetrahydropyridine?
The IUPAC name of 4-(5-chloro-1-benzothiophen-2-yl)-1,2,3,6-tetrahydropyridine (CID 18797335) is 4-(5-chloro-1-benzothiophen-2-yl)-1,2,3,6-tetrahydropyridine.
What is the SMILES notation for 4-(5-chloro-1-benzothiophen-2-yl)-1,2,3,6-tetrahydropyridine?
The canonical SMILES for 4-(5-chloro-1-benzothiophen-2-yl)-1,2,3,6-tetrahydropyridine is Clc1ccc2sc(C3=CCNCC3)cc2c1.
What is the InChIKey of 4-(5-chloro-1-benzothiophen-2-yl)-1,2,3,6-tetrahydropyridine?
The InChIKey is XAWQDEFXCWICFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClNS/c14-11-1-2-12-10(7-11)8-13(16-12)9-3-5-15-6-4-9/h1-3,7-8,15H,4-6H2.
What are the key properties of 4-(5-chloro-1-benzothiophen-2-yl)-1,2,3,6-tetrahydropyridine?
4-(5-chloro-1-benzothiophen-2-yl)-1,2,3,6-tetrahydropyridine has a molecular weight of 249.77 g/mol, XLogP of 3.93, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-chloro-1-benzothiophen-2-yl)-1,2,3,6-tetrahydropyridine is sourced from PubChem (CID 18797335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).