D398-0546 Screening compound: 1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-2-(thiophen-2-yl)ethan-1-one

D398-0546 Screening compound: 1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-2-(thiophen-2-yl)ethan-1-one
D398-0546 Screening compound: 1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-2-(thiophen-2-yl)ethan-1-one alternative view

Chemical Structure Depiction of ChemDiv screening compound D398-0546
1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-2-(thiophen-2-yl)ethan-1-one

Available from 1 mg

Formats:

  • Glass Vials (4ml Glass Vials VWR #97047-678)
  • 96-tube racks (Matrix #4247 96-well 1.4ml sealed with capmats, empty cols 1 & 12, 100uL of 10mM)

Shiptime: 1 week worldwide delivery in most cases

Compound Identifiers

ChemDiv Compound ID

D398-0546

Molecular Formula

C17H19NO2S (C17 H19 NO2 S)

Compound Name

1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-2-(thiophen-2-yl)ethan-1-one

IUPAC name

1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-2-(thiophen-2-yl)ethan-1-one

SMILES

COc1ccc(C(CCC2)N2C(Cc2cccs2)=O)cc1

InChI

InChI=1S/C17H19NO2S/c1-20-14-8-6-13(7-9-14)16-5-2-10-18(16)17(19)12-15-4-3-11-21-15/h3-4,6-9,11,16H,2,5,10,12H2,1H3/t16-/m0/s1

InChI Key

YQYIADLFBGELLL-INIZCTEOSA-N

MDL Number (MFCD)

MFCD27583421

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

301.41

Hydrogen Bond Acceptors Count

3.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

3

Partition Coefficient, logP

2.915

Distribution Coefficient, logD

2.915

Water Solubility, LogSw

-3.10

Polar Surface Area

24.710

Acid Dissociation Constant (pKa)

22.63

Base Dissociation Constant (pKb)

-4.23

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

35.30

D398-0546 in Drug Discovery

Included in Screening Libraries

Antiparasite Library (23996 compounds)

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

Protein-Protein Interaction Library (218420 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

Epitranscriptome Focused Small Molecule Library (20952 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Infections
  • Immune system
  • animal
  • Nervous system
  • Hemic and lymphatic
  • Congenital
  • Metabolic
Agro:
  • Agro
Mechanism of action:
  • PPI modulators
  • Epigenetic
Structure:
  • Cyclic compounds

References: we are preparing a list of scientific research reports with D398-0546 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D398-0546?
Check Price and Availability of D398-0546, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of D398-0546 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D398-0546
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D398-0546
  • 0.5–50 mg of dry powder sample in single glass vials, custom vials
  • DMSO solutions frozen 10μl–250μl@10mM (96 and 384 format)

Custom synthesis of D398-0546 available by request