2-[2-[(E)-2-(1-benzothiophen-3-yl)ethenyl]pyridin-1-ium-1-yl]ethanamine

C17H17N2S+ — CID 23787849

IUPAC2-[2-[(E)-2-(1-benzothiophen-3-yl)ethenyl]pyridin-1-ium-1-yl]ethanamine
SMILESNCC[n+]1ccccc1/C=C/c1csc2ccccc12
InChIInChI=1S/C17H17N2S/c18-10-12-19-11-4-3-5-15(19)9-8-14-13-20-17-7-2-1-6-16(14)17/h1-9,11,13H,10,12,18H2/q+1/b9-8+
InChIKeyUXTIFMJOUIABOY-CMDGGOBGSA-N
MW281.40 g/mol
LogP3.32
Rot. Bonds4

About 2-[2-[(E)-2-(1-benzothiophen-3-yl)ethenyl]pyridin-1-ium-1-yl]ethanamine

2-[2-[(E)-2-(1-benzothiophen-3-yl)ethenyl]pyridin-1-ium-1-yl]ethanamine (PubChem CID 23787849) has the molecular formula C17H17N2S+ and a molecular weight of 281.40 g/mol. Its IUPAC name is 2-[2-[(E)-2-(1-benzothiophen-3-yl)ethenyl]pyridin-1-ium-1-yl]ethanamine.

Molecular Properties

Compound Name2-[2-[(E)-2-(1-benzothiophen-3-yl)ethenyl]pyridin-1-ium-1-yl]ethanamine
PubChem CID23787849
Molecular FormulaC17H17N2S+
Molecular Weight281.40 g/mol
Exact Mass281.11
IUPAC Name2-[2-[(E)-2-(1-benzothiophen-3-yl)ethenyl]pyridin-1-ium-1-yl]ethanamine
SMILESNCC[n+]1ccccc1/C=C/c1csc2ccccc12
InChIInChI=1S/C17H17N2S/c18-10-12-19-11-4-3-5-15(19)9-8-14-13-20-17-7-2-1-6-16(14)17/h1-9,11,13H,10,12,18H2/q+1/b9-8+
InChIKeyUXTIFMJOUIABOY-CMDGGOBGSA-N
XLogP3.32
TPSA29.90 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-[2-(1-benzothiophen-3-yl)ethenyl]-1-methylpyridin-1-ium
CID 4003439
2-[2-[(E)-2-(1-methylindol-3-yl)ethenyl]pyridin-1-ium-1-yl]ethanamine
CID 23757891
6-[2-[(E)-2-(1-methylindol-3-yl)ethenyl]pyridin-1-ium-1-yl]hexan-1-amine
CID 23787081
2-[2-[(E)-2-(3-methylphenyl)ethenyl]pyridin-1-ium-1-yl]ethanamine
CID 23815996
3-[(Z)-2-(4-bromophenyl)ethenyl]-1-benzothiophene
CID 126718313
2-[2-[(E)-2-(2-aminophenyl)ethenyl]pyridin-1-ium-1-yl]ethanethiol
CID 89323990
[5-[(E)-2-(1-benzothiophen-3-yl)ethenyl]thiophen-2-yl]methanol
CID 14696275
ethyl (E)-3-(1-benzothiophen-3-yl)prop-2-enoate
CID 67918737
2-(1-benzothiophen-3-ylmethylideneamino)ethanethial
CID 91504286
6-[2-[(E)-2-(4-fluorophenyl)ethenyl]pyridin-1-ium-1-yl]hexan-1-amine
CID 23815962
4-[2-[1-[2-[2-[2-[2-[4-(dimethylamino)naphthalen-1-yl]ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-2-yl]ethenyl]-N,N-dimethylnaphthalen-1-amine
CID 76595650
3-(2,2-dibromoethenyl)-1-benzothiophene
CID 130532128

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(E)-2-(1-benzothiophen-3-yl)ethenyl]pyridin-1-ium-1-yl]ethanamine?
The IUPAC name of 2-[2-[(E)-2-(1-benzothiophen-3-yl)ethenyl]pyridin-1-ium-1-yl]ethanamine (CID 23787849) is 2-[2-[(E)-2-(1-benzothiophen-3-yl)ethenyl]pyridin-1-ium-1-yl]ethanamine.
What is the SMILES notation for 2-[2-[(E)-2-(1-benzothiophen-3-yl)ethenyl]pyridin-1-ium-1-yl]ethanamine?
The canonical SMILES for 2-[2-[(E)-2-(1-benzothiophen-3-yl)ethenyl]pyridin-1-ium-1-yl]ethanamine is NCC[n+]1ccccc1/C=C/c1csc2ccccc12.
What is the InChIKey of 2-[2-[(E)-2-(1-benzothiophen-3-yl)ethenyl]pyridin-1-ium-1-yl]ethanamine?
The InChIKey is UXTIFMJOUIABOY-CMDGGOBGSA-N. The full InChI is InChI=1S/C17H17N2S/c18-10-12-19-11-4-3-5-15(19)9-8-14-13-20-17-7-2-1-6-16(14)17/h1-9,11,13H,10,12,18H2/q+1/b9-8+.
What are the key properties of 2-[2-[(E)-2-(1-benzothiophen-3-yl)ethenyl]pyridin-1-ium-1-yl]ethanamine?
2-[2-[(E)-2-(1-benzothiophen-3-yl)ethenyl]pyridin-1-ium-1-yl]ethanamine has a molecular weight of 281.40 g/mol, XLogP of 3.32, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(E)-2-(1-benzothiophen-3-yl)ethenyl]pyridin-1-ium-1-yl]ethanamine is sourced from PubChem (CID 23787849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).