4-(1-benzothiophen-2-yl)-1,2,3,6-tetrahydropyridine;hydrochloride

C13H14ClNS — CID 22100972

IUPAC4-(1-benzothiophen-2-yl)-1,2,3,6-tetrahydropyridine;hydrochloride
SMILESC1=C(c2cc3ccccc3s2)CCNC1.Cl
InChIInChI=1S/C13H13NS.ClH/c1-2-4-12-11(3-1)9-13(15-12)10-5-7-14-8-6-10;/h1-5,9,14H,6-8H2;1H
InChIKeyYHYJNSNVCQROPE-UHFFFAOYSA-N
MW251.78 g/mol
LogP3.70
Rot. Bonds1

About 4-(1-benzothiophen-2-yl)-1,2,3,6-tetrahydropyridine;hydrochloride

4-(1-benzothiophen-2-yl)-1,2,3,6-tetrahydropyridine;hydrochloride (PubChem CID 22100972) has the molecular formula C13H14ClNS and a molecular weight of 251.78 g/mol. Its IUPAC name is 4-(1-benzothiophen-2-yl)-1,2,3,6-tetrahydropyridine;hydrochloride.

Molecular Properties

Compound Name4-(1-benzothiophen-2-yl)-1,2,3,6-tetrahydropyridine;hydrochloride
PubChem CID22100972
Molecular FormulaC13H14ClNS
Molecular Weight251.78 g/mol
Exact Mass251.05
IUPAC Name4-(1-benzothiophen-2-yl)-1,2,3,6-tetrahydropyridine;hydrochloride
SMILESC1=C(c2cc3ccccc3s2)CCNC1.Cl
InChIInChI=1S/C13H13NS.ClH/c1-2-4-12-11(3-1)9-13(15-12)10-5-7-14-8-6-10;/h1-5,9,14H,6-8H2;1H
InChIKeyYHYJNSNVCQROPE-UHFFFAOYSA-N
XLogP3.70
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.78
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(1-benzothiophen-2-yl)-1,2,3,6-tetrahydropyridine;hydrochloride?
The IUPAC name of 4-(1-benzothiophen-2-yl)-1,2,3,6-tetrahydropyridine;hydrochloride (CID 22100972) is 4-(1-benzothiophen-2-yl)-1,2,3,6-tetrahydropyridine;hydrochloride.
What is the SMILES notation for 4-(1-benzothiophen-2-yl)-1,2,3,6-tetrahydropyridine;hydrochloride?
The canonical SMILES for 4-(1-benzothiophen-2-yl)-1,2,3,6-tetrahydropyridine;hydrochloride is C1=C(c2cc3ccccc3s2)CCNC1.Cl.
What is the InChIKey of 4-(1-benzothiophen-2-yl)-1,2,3,6-tetrahydropyridine;hydrochloride?
The InChIKey is YHYJNSNVCQROPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NS.ClH/c1-2-4-12-11(3-1)9-13(15-12)10-5-7-14-8-6-10;/h1-5,9,14H,6-8H2;1H.
What are the key properties of 4-(1-benzothiophen-2-yl)-1,2,3,6-tetrahydropyridine;hydrochloride?
4-(1-benzothiophen-2-yl)-1,2,3,6-tetrahydropyridine;hydrochloride has a molecular weight of 251.78 g/mol, XLogP of 3.70, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-benzothiophen-2-yl)-1,2,3,6-tetrahydropyridine;hydrochloride is sourced from PubChem (CID 22100972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).