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

C14H16ClNOS — CID 23796

IUPAC1-(1-benzothiophen-3-yl)-2-pyrrolidin-1-ium-1-ylethanone chloride
SMILESO=C(C[NH+]1CCCC1)c1csc2ccccc12.[Cl-]
InChIInChI=1S/C14H15NOS.ClH/c16-13(9-15-7-3-4-8-15)12-10-17-14-6-2-1-5-11(12)14;/h1-2,5-6,10H,3-4,7-9H2;1H
InChIKeyKUPRXJGWLKSRGU-UHFFFAOYSA-N
MW281.81 g/mol
LogP-1.23
Rot. Bonds3

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

1-(1-benzothiophen-3-yl)-2-pyrrolidin-1-ium-1-ylethanone chloride (PubChem CID 23796) has the molecular formula C14H16ClNOS and a molecular weight of 281.81 g/mol. Its IUPAC name is 1-(1-benzothiophen-3-yl)-2-pyrrolidin-1-ium-1-ylethanone chloride.

Molecular Properties

Compound Name1-(1-benzothiophen-3-yl)-2-pyrrolidin-1-ium-1-ylethanone chloride
PubChem CID23796
Molecular FormulaC14H16ClNOS
Molecular Weight281.81 g/mol
Exact Mass281.06
IUPAC Name1-(1-benzothiophen-3-yl)-2-pyrrolidin-1-ium-1-ylethanone chloride
SMILESO=C(C[NH+]1CCCC1)c1csc2ccccc12.[Cl-]
InChIInChI=1S/C14H15NOS.ClH/c16-13(9-15-7-3-4-8-15)12-10-17-14-6-2-1-5-11(12)14;/h1-2,5-6,10H,3-4,7-9H2;1H
InChIKeyKUPRXJGWLKSRGU-UHFFFAOYSA-N
XLogP-1.23
TPSA21.51 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.81
LogP ≤ 5-1.23
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
N-(thiophen-2-ylmethyl)-1-benzothiophene-3-carboxamide
CID 1247020
1-(1-Benzothien-3-yl)-3-(1-piperidinyl)-1-propanone
CID 268638
3-(3-Phenyl-pyrrolidin-1-yl)-1-thiophen-2-yl-propan-1-one
CID 2893244
1-(1-Benzothiophen-2-yl)-3-[2-[2-[[3-(1-benzothiophen-2-yl)-3-oxopropyl]amino]ethyldisulfanyl]ethylamino]propan-1-one
CID 52921247
Ketone, benzo(b)thien-3-yl piperidinomethyl, hydrochloride
CID 23794
Rmi-11877DA
CID 37176
2-Phenyl-3-(pyrrolidin-1-yl)-1-(thiophen-2-yl)propan-1-one--hydrogen chloride (1/1)
CID 208028
N-[3-(2-oxo-1-pyrrolidinyl)propyl]-1-benzothiophene-3-carboxamide
CID 2225381
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-pyrrolidin-1-ium-1-ylethanone chloride?
The IUPAC name of 1-(1-benzothiophen-3-yl)-2-pyrrolidin-1-ium-1-ylethanone chloride (CID 23796) is 1-(1-benzothiophen-3-yl)-2-pyrrolidin-1-ium-1-ylethanone chloride.
What is the SMILES notation for 1-(1-benzothiophen-3-yl)-2-pyrrolidin-1-ium-1-ylethanone chloride?
The canonical SMILES for 1-(1-benzothiophen-3-yl)-2-pyrrolidin-1-ium-1-ylethanone chloride is O=C(C[NH+]1CCCC1)c1csc2ccccc12.[Cl-].
What is the InChIKey of 1-(1-benzothiophen-3-yl)-2-pyrrolidin-1-ium-1-ylethanone chloride?
The InChIKey is KUPRXJGWLKSRGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NOS.ClH/c16-13(9-15-7-3-4-8-15)12-10-17-14-6-2-1-5-11(12)14;/h1-2,5-6,10H,3-4,7-9H2;1H.
What are the key properties of 1-(1-benzothiophen-3-yl)-2-pyrrolidin-1-ium-1-ylethanone chloride?
1-(1-benzothiophen-3-yl)-2-pyrrolidin-1-ium-1-ylethanone chloride has a molecular weight of 281.81 g/mol, XLogP of -1.23, 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-pyrrolidin-1-ium-1-ylethanone chloride is sourced from PubChem (CID 23796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).