5542-0237 Screening compound: 4-(2-FLUOROPHENYL)-2-{[2-(MORPHOLIN-4-YL)-2-OXOETHYL]SULFANYL}-6-OXO-1,4,5,6-TETRAHYDROPYRIDINE-3-CARBONITRILE

5542-0237 Screening compound: 4-(2-FLUOROPHENYL)-2-{[2-(MORPHOLIN-4-YL)-2-OXOETHYL]SULFANYL}-6-OXO-1,4,5,6-TETRAHYDROPYRIDINE-3-CARBONITRILE
5542-0237 Screening compound: 4-(2-FLUOROPHENYL)-2-{[2-(MORPHOLIN-4-YL)-2-OXOETHYL]SULFANYL}-6-OXO-1,4,5,6-TETRAHYDROPYRIDINE-3-CARBONITRILE alternative view

Chemical Structure Depiction of ChemDiv screening compound 5542-0237
4-(2-FLUOROPHENYL)-2-{[2-(MORPHOLIN-4-YL)-2-OXOETHYL]SULFANYL}-6-OXO-1,4,5,6-TETRAHYDROPYRIDINE-3-CARBONITRILE

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

5542-0237

Molecular Formula

C18H18FN3O3S (C18 H18 FN3 O3 S)

Compound Name

4-(2-FLUOROPHENYL)-2-{[2-(MORPHOLIN-4-YL)-2-OXOETHYL]SULFANYL}-6-OXO-1,4,5,6-TETRAHYDROPYRIDINE-3-CARBONITRILE

IUPAC name

n/a

SMILES

N#CC(C(CC(N1)=O)c(cccc2)c2F)=C1SCC(N1CCOCC1)=O

InChI

InChI=1S/C18H18FN3O3S/c19-15-4-2-1-3-12(15)13-9-16(23)21-18(14(13)10-20)26-11-17(24)22-5-7-25-8-6-22/h1-4,13H,5-9,11H2,(H,21,23)/t13-/m1/s1

InChI Key

VOYAAVFUUVJPNJ-CYBMUJFWSA-N

MDL Number (MFCD)

MFCD03723899

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

375.42

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

1.216

Distribution Coefficient, logD

1.177

Water Solubility, LogSw

-2.23

Polar Surface Area

65.217

Acid Dissociation Constant (pKa)

8.43

Base Dissociation Constant (pKb)

-2.06

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

38.90

5542-0237 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

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

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Agro:
  • Agro

References: we are preparing a list of scientific research reports with 5542-0237 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5542-0237?
Check Price and Availability of 5542-0237, 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 5542-0237 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5542-0237
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5542-0237
  • 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 5542-0237 available by request