S512-0091 Screening compound: 1-(3-phenoxypyrrolidin-1-yl)-2-(thiophen-3-yl)ethan-1-one

S512-0091 Screening compound: 1-(3-phenoxypyrrolidin-1-yl)-2-(thiophen-3-yl)ethan-1-one
S512-0091 Screening compound: 1-(3-phenoxypyrrolidin-1-yl)-2-(thiophen-3-yl)ethan-1-one alternative view

Chemical Structure Depiction of ChemDiv screening compound S512-0091
1-(3-phenoxypyrrolidin-1-yl)-2-(thiophen-3-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

S512-0091

Molecular Formula

C16H17NO2S (C16 H17 NO2 S)

Compound Name

1-(3-phenoxypyrrolidin-1-yl)-2-(thiophen-3-yl)ethan-1-one

IUPAC name

1-(3-phenoxypyrrolidin-1-yl)-2-(thiophen-3-yl)ethan-1-one

SMILES

O=C(Cc1cscc1)N(CC1)CC1Oc1ccccc1

InChI

InChI=1S/C16H17NO2S/c18-16(10-13-7-9-20-12-13)17-8-6-15(11-17)19-14-4-2-1-3-5-14/h1-5,7,9,12,15H,6,8,10-11H2/t15-/m1/s1

InChI Key

VNOOFBDWYGGXPQ-OAHLLOKOSA-N

MDL Number (MFCD)

MFCD30462528

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

287.38

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

2.942

Distribution Coefficient, logD

2.942

Water Solubility, LogSw

-3.08

Polar Surface Area

23.939

Acid Dissociation Constant (pKa)

19.07

Base Dissociation Constant (pKb)

-2.85

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

31.25

S512-0091 in Drug Discovery

Included in Screening Libraries

3D-Fragment Library (4274 compounds)

Protein-Protein Interaction Library (218420 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D
  • Fragments
  • Cyclic compounds
Mechanism of action:
  • PPI modulators

References: we are preparing a list of scientific research reports with S512-0091 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S512-0091?
Check Price and Availability of S512-0091, 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 S512-0091 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S512-0091
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S512-0091
  • 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 S512-0091 available by request