N-[1-(1-benzothiophen-3-yl)ethyl]prop-2-enamide

C13H13NOS — CID 139021172

IUPACN-[1-(1-benzothiophen-3-yl)ethyl]prop-2-enamide
SMILESC=CC(=O)NC(C)c1csc2ccccc12
InChIInChI=1S/C13H13NOS/c1-3-13(15)14-9(2)11-8-16-12-7-5-4-6-10(11)12/h3-9H,1H2,2H3,(H,14,15)
InChIKeyJVWKXMLKQMVTLI-UHFFFAOYSA-N
MW231.32 g/mol
LogP3.26
Rot. Bonds3

About N-[1-(1-benzothiophen-3-yl)ethyl]prop-2-enamide

N-[1-(1-benzothiophen-3-yl)ethyl]prop-2-enamide (PubChem CID 139021172) has the molecular formula C13H13NOS and a molecular weight of 231.32 g/mol. Its IUPAC name is N-[1-(1-benzothiophen-3-yl)ethyl]prop-2-enamide.

Molecular Properties

Compound NameN-[1-(1-benzothiophen-3-yl)ethyl]prop-2-enamide
PubChem CID139021172
Molecular FormulaC13H13NOS
Molecular Weight231.32 g/mol
Exact Mass231.07
IUPAC NameN-[1-(1-benzothiophen-3-yl)ethyl]prop-2-enamide
SMILESC=CC(=O)NC(C)c1csc2ccccc12
InChIInChI=1S/C13H13NOS/c1-3-13(15)14-9(2)11-8-16-12-7-5-4-6-10(11)12/h3-9H,1H2,2H3,(H,14,15)
InChIKeyJVWKXMLKQMVTLI-UHFFFAOYSA-N
XLogP3.26
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.32
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-[1-(1-benzothiophen-3-yl)ethyl]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

(2R)-N-[(1R)-1-(1-benzothiophen-3-yl)ethyl]-2-(4-methylpiperazin-1-yl)propanamide
CID 97204222
methyl (2R,3S)-3-(1-benzothiophen-3-yl)-2-(methylamino)butanoate
CID 143382265
1-[1-(1-benzothiophen-3-yl)ethyl]-3-(1-ethylsulfonylpiperidin-4-yl)urea
CID 154834545
N-[(1R)-1-(1-benzothiophen-3-yl)ethyl]pyrazolo[1,5-a]pyridine-3-carboxamide
CID 166341655
(Z)-N-[(1R)-1-(1-benzothiophen-3-yl)ethyl]-4,4-dimethylpent-2-en-1-amine
CID 70834312
methyl 2-amino-2-(1-benzothiophen-3-yl)acetate;hydrochloride
CID 68972931
3-[1-(1-benzothiophen-3-yl)ethyl]-1-ethyl-1-(pyridin-2-ylmethyl)urea
CID 75377695
1-[1-(1-benzothiophen-3-yl)ethyl]-3-(2-oxoazepan-3-yl)urea
CID 56781503
N-[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-2-methylpropanamide
CID 121179337
1-(1-benzothiophen-3-yl)-N-ethylprop-2-en-1-amine
CID 105001023
methyl (3S)-3-(1-benzothiophen-3-yl)-3-hydroxypropanoate
CID 102175267
N-[1-(1-benzothiophen-3-yl)ethyl]-2-(oxolan-2-ylmethoxy)acetamide
CID 56781571

Frequently Asked Questions

What is the IUPAC name of N-[1-(1-benzothiophen-3-yl)ethyl]prop-2-enamide?
The IUPAC name of N-[1-(1-benzothiophen-3-yl)ethyl]prop-2-enamide (CID 139021172) is N-[1-(1-benzothiophen-3-yl)ethyl]prop-2-enamide.
What is the SMILES notation for N-[1-(1-benzothiophen-3-yl)ethyl]prop-2-enamide?
The canonical SMILES for N-[1-(1-benzothiophen-3-yl)ethyl]prop-2-enamide is C=CC(=O)NC(C)c1csc2ccccc12.
What is the InChIKey of N-[1-(1-benzothiophen-3-yl)ethyl]prop-2-enamide?
The InChIKey is JVWKXMLKQMVTLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NOS/c1-3-13(15)14-9(2)11-8-16-12-7-5-4-6-10(11)12/h3-9H,1H2,2H3,(H,14,15).
What are the key properties of N-[1-(1-benzothiophen-3-yl)ethyl]prop-2-enamide?
N-[1-(1-benzothiophen-3-yl)ethyl]prop-2-enamide has a molecular weight of 231.32 g/mol, XLogP of 3.26, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1-benzothiophen-3-yl)ethyl]prop-2-enamide is sourced from PubChem (CID 139021172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).