SCS-C005291

3-acetylamino-N-2-thienyl-propanamide

Pathway: Alkaloids Superclass: Peptide alkaloids Class: Simple amide alkaloids

Chemical Structure

Structure of 3-acetylamino-N-2-thienyl-propanamide

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3D conformers are computationally generated from SMILES by RDKit for visualization and download; they are not experimental crystal or NMR structures.

Download: SDF SMILES

Source Information

Streptomyces sp. (bacterium)

Kingdom Bacillati Phylum Actinomycetota Class Actinomycetes Order Kitasatosporales Family Streptomycetaceae Genus Streptomyces Species NA

Zhuhai

DOI: 10.1080/14786419.2016.1253079 · Natural Product Research

Drug-likeness (Lipinski Ro5)

Molecular Weight

212.3 Da

Threshold ≤ 500

ALogP

1.21

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C9H12N2O2S

Molecular Weight:

212.2740 Da

SMILES:

CC(=O)NCCC(=O)Nc1cccs1

InChIKey:

                        UJPOOQANUYFCRO-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C9H12N2O2S/c1-7(12)10-5-4-8(13)11-9-3-2-6-14-9/h2-3,6H,4-5H2,1H3,(H,10,12)(H,11,13)

Calculated Properties

ALogP:

1.213 lipophilicity

TPSA:

58.20 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

1 (1 aromatic)

Chiral Centers:

Fsp³:

0.3333 fraction sp³ carbon

Database Information

Compound ID:

SCS-C005291

NPClassifier Pathway:

Alkaloids

NPClassifier Superclass:

Peptide alkaloids

NPClassifier Class:

Simple amide alkaloids

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD28443

Biological Activity Data

No bioactivity data available for this compound.

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