3-(3-chloro-1-benzothiophen-2-yl)-N-(1-pyridin-4-ylethyl)prop-2-enamide

C18H15ClN2OS — CID 78811268

IUPAC3-(3-chloro-1-benzothiophen-2-yl)-N-(1-pyridin-4-ylethyl)prop-2-enamide
SMILESCC(NC(=O)C=Cc1sc2ccccc2c1Cl)c1ccncc1
InChIInChI=1S/C18H15ClN2OS/c1-12(13-8-10-20-11-9-13)21-17(22)7-6-16-18(19)14-4-2-3-5-15(14)23-16/h2-12H,1H3,(H,21,22)
InChIKeyAYLWXFWXDBSNJZ-UHFFFAOYSA-N
MW342.85 g/mol
LogP4.84
Rot. Bonds4

About 3-(3-chloro-1-benzothiophen-2-yl)-N-(1-pyridin-4-ylethyl)prop-2-enamide

3-(3-chloro-1-benzothiophen-2-yl)-N-(1-pyridin-4-ylethyl)prop-2-enamide (PubChem CID 78811268) has the molecular formula C18H15ClN2OS and a molecular weight of 342.85 g/mol. Its IUPAC name is 3-(3-chloro-1-benzothiophen-2-yl)-N-(1-pyridin-4-ylethyl)prop-2-enamide.

Molecular Properties

Compound Name3-(3-chloro-1-benzothiophen-2-yl)-N-(1-pyridin-4-ylethyl)prop-2-enamide
PubChem CID78811268
Molecular FormulaC18H15ClN2OS
Molecular Weight342.85 g/mol
Exact Mass342.06
IUPAC Name3-(3-chloro-1-benzothiophen-2-yl)-N-(1-pyridin-4-ylethyl)prop-2-enamide
SMILESCC(NC(=O)C=Cc1sc2ccccc2c1Cl)c1ccncc1
InChIInChI=1S/C18H15ClN2OS/c1-12(13-8-10-20-11-9-13)21-17(22)7-6-16-18(19)14-4-2-3-5-15(14)23-16/h2-12H,1H3,(H,21,22)
InChIKeyAYLWXFWXDBSNJZ-UHFFFAOYSA-N
XLogP4.84
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.85
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-(3-chloro-1-benzothiophen-2-yl)-N-(1-pyridin-4-ylethyl)prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-3-(3-chloro-1-benzothiophen-2-yl)-N-(2-hydroxypropyl)prop-2-enamide
CID 78823169
(E)-4-oxo-4-[[(1S)-1-pyridin-4-ylethyl]amino]but-2-enoic acid
CID 81405174
(E)-3-(3-chloro-1-benzothiophen-2-yl)-1-(4-pyridin-4-ylpiperazin-1-yl)prop-2-en-1-one
CID 9255414
[2-(3-methylbutan-2-ylamino)-2-oxoethyl] (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate
CID 43032018
[1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate
CID 55423481
ethyl N-[2-[[(E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoyl]amino]ethyl]carbamate
CID 56557659
(E)-3-(3-chloro-1-benzothiophen-2-yl)-N-(2-ethyl-6-methylphenyl)prop-2-enamide
CID 7668024
(E)-3-(3-aminophenyl)-N-(1-pyridin-4-ylethyl)prop-2-enamide
CID 115342860
(E)-3-(3-chloro-1-benzothiophen-2-yl)-N-[3-(difluoromethoxy)-4-methoxyphenyl]prop-2-enamide
CID 18275311
3-[[(E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoyl]amino]-2-methylbenzamide
CID 34573981
[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate
CID 7721513
[2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate
CID 7721555

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-1-benzothiophen-2-yl)-N-(1-pyridin-4-ylethyl)prop-2-enamide?
The IUPAC name of 3-(3-chloro-1-benzothiophen-2-yl)-N-(1-pyridin-4-ylethyl)prop-2-enamide (CID 78811268) is 3-(3-chloro-1-benzothiophen-2-yl)-N-(1-pyridin-4-ylethyl)prop-2-enamide.
What is the SMILES notation for 3-(3-chloro-1-benzothiophen-2-yl)-N-(1-pyridin-4-ylethyl)prop-2-enamide?
The canonical SMILES for 3-(3-chloro-1-benzothiophen-2-yl)-N-(1-pyridin-4-ylethyl)prop-2-enamide is CC(NC(=O)C=Cc1sc2ccccc2c1Cl)c1ccncc1.
What is the InChIKey of 3-(3-chloro-1-benzothiophen-2-yl)-N-(1-pyridin-4-ylethyl)prop-2-enamide?
The InChIKey is AYLWXFWXDBSNJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN2OS/c1-12(13-8-10-20-11-9-13)21-17(22)7-6-16-18(19)14-4-2-3-5-15(14)23-16/h2-12H,1H3,(H,21,22).
What are the key properties of 3-(3-chloro-1-benzothiophen-2-yl)-N-(1-pyridin-4-ylethyl)prop-2-enamide?
3-(3-chloro-1-benzothiophen-2-yl)-N-(1-pyridin-4-ylethyl)prop-2-enamide has a molecular weight of 342.85 g/mol, XLogP of 4.84, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-1-benzothiophen-2-yl)-N-(1-pyridin-4-ylethyl)prop-2-enamide is sourced from PubChem (CID 78811268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).