1-(1-benzothiophen-3-yl)-2-piperidin-1-ium-1-ylethanone chloride

C15H18ClNOS — CID 23794

IUPAC1-(1-benzothiophen-3-yl)-2-piperidin-1-ium-1-ylethanone chloride
SMILESO=C(C[NH+]1CCCCC1)c1csc2ccccc12.[Cl-]
InChIInChI=1S/C15H17NOS.ClH/c17-14(10-16-8-4-1-5-9-16)13-11-18-15-7-3-2-6-12(13)15;/h2-3,6-7,11H,1,4-5,8-10H2;1H
InChIKeyMSEIVYRGQGGLDG-UHFFFAOYSA-N
MW295.83 g/mol
LogP-0.84
Rot. Bonds3

About 1-(1-benzothiophen-3-yl)-2-piperidin-1-ium-1-ylethanone chloride

1-(1-benzothiophen-3-yl)-2-piperidin-1-ium-1-ylethanone chloride (PubChem CID 23794) has the molecular formula C15H18ClNOS and a molecular weight of 295.83 g/mol. Its IUPAC name is 1-(1-benzothiophen-3-yl)-2-piperidin-1-ium-1-ylethanone chloride.

Molecular Properties

Compound Name1-(1-benzothiophen-3-yl)-2-piperidin-1-ium-1-ylethanone chloride
PubChem CID23794
Molecular FormulaC15H18ClNOS
Molecular Weight295.83 g/mol
Exact Mass295.08
IUPAC Name1-(1-benzothiophen-3-yl)-2-piperidin-1-ium-1-ylethanone chloride
SMILESO=C(C[NH+]1CCCCC1)c1csc2ccccc12.[Cl-]
InChIInChI=1S/C15H17NOS.ClH/c17-14(10-16-8-4-1-5-9-16)13-11-18-15-7-3-2-6-12(13)15;/h2-3,6-7,11H,1,4-5,8-10H2;1H
InChIKeyMSEIVYRGQGGLDG-UHFFFAOYSA-N
XLogP-0.84
TPSA21.51 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.83
LogP ≤ 5-0.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

Benzo[b]thiophen-2-yl(3-(3,3-dimethylbutyl)pyrrolidin-3-yl)methanone
CID 49865983
2-(1-Aza-bicyclo[2.2.2]oct-3-yl)-1-benzo[b]thiophen-2-yl-ethanone
CID 9971197
1-(1-Benzothien-3-yl)-3-(1-piperidinyl)-1-propanone
CID 268638
1-(1-Benzothiophen-2-yl)-3-[2-[2-[[3-(1-benzothiophen-2-yl)-3-oxopropyl]amino]ethyldisulfanyl]ethylamino]propan-1-one
CID 52921247
3-(1-Aza-bicyclo[2.2.2]oct-3-yl)-1-benzo[b]thiophen-2-yl-propan-1-one
CID 44348691
1-(1-Benzothiophen-3-yl)-2-(pyrrolidin-1-yl)ethan-1-one--hydrogen chloride (1/1)
CID 23796
Rmi-11877DA
CID 37176
3-(beta-Morpholinopropionyl) benzo[b]thiophene
CID 65540
Benzo[b]thiophen-2-yl(1-(cyclopropylmethyl)piperidin-3-yl)methanone
CID 121479072
1-(1-Benzothiophen-3-yl)-2-(morpholin-4-yl)ethan-1-one--hydrogen chloride (1/1)
CID 23798
Ketone, benzo(b)thien-3-yl dimethylaminomethyl, hydrochloride
CID 23867
Benzo(b)thiophene-3-carboxamide, N-(2-(diethylamino)ethyl)-, monohydrochloride
CID 55315

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzothiophen-3-yl)-2-piperidin-1-ium-1-ylethanone chloride?
The IUPAC name of 1-(1-benzothiophen-3-yl)-2-piperidin-1-ium-1-ylethanone chloride (CID 23794) is 1-(1-benzothiophen-3-yl)-2-piperidin-1-ium-1-ylethanone chloride.
What is the SMILES notation for 1-(1-benzothiophen-3-yl)-2-piperidin-1-ium-1-ylethanone chloride?
The canonical SMILES for 1-(1-benzothiophen-3-yl)-2-piperidin-1-ium-1-ylethanone chloride is O=C(C[NH+]1CCCCC1)c1csc2ccccc12.[Cl-].
What is the InChIKey of 1-(1-benzothiophen-3-yl)-2-piperidin-1-ium-1-ylethanone chloride?
The InChIKey is MSEIVYRGQGGLDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NOS.ClH/c17-14(10-16-8-4-1-5-9-16)13-11-18-15-7-3-2-6-12(13)15;/h2-3,6-7,11H,1,4-5,8-10H2;1H.
What are the key properties of 1-(1-benzothiophen-3-yl)-2-piperidin-1-ium-1-ylethanone chloride?
1-(1-benzothiophen-3-yl)-2-piperidin-1-ium-1-ylethanone chloride has a molecular weight of 295.83 g/mol, XLogP of -0.84, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzothiophen-3-yl)-2-piperidin-1-ium-1-ylethanone chloride is sourced from PubChem (CID 23794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).