2188-1769 Screening compound: 2-(benzylsulfanyl)-4-(4-hydroxyphenyl)-6-oxo-1,4,5,6-tetrahydropyridine-3-carbonitrile

2188-1769 Screening compound: 2-(benzylsulfanyl)-4-(4-hydroxyphenyl)-6-oxo-1,4,5,6-tetrahydropyridine-3-carbonitrile
2188-1769 Screening compound: 2-(benzylsulfanyl)-4-(4-hydroxyphenyl)-6-oxo-1,4,5,6-tetrahydropyridine-3-carbonitrile alternative view

Chemical Structure Depiction of ChemDiv screening compound 2188-1769
2-(benzylsulfanyl)-4-(4-hydroxyphenyl)-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

2188-1769

Molecular Formula

C19H16N2O2S (C19 H16 N2 O2 S)

Compound Name

2-(benzylsulfanyl)-4-(4-hydroxyphenyl)-6-oxo-1,4,5,6-tetrahydropyridine-3-carbonitrile

IUPAC name

2-(benzylsulfanyl)-4-(4-hydroxyphenyl)-6-oxo-1456-tetrahydropyridine-3-carbonitrile

SMILES

N#CC(C(CC(N1)=O)c(cc2)ccc2O)=C1SCc1ccccc1

InChI

InChI=1S/C19H16N2O2S/c20-11-17-16(14-6-8-15(22)9-7-14)10-18(23)21-19(17)24-12-13-4-2-1-3-5-13/h1-9,16,22H,10,12H2,(H,21,23)/t16-/m1/s1

InChI Key

WOKONWIJENVFOJ-MRXNPFEDSA-N

MDL Number (MFCD)

MFCD01454980

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

336.41

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

2.608

Distribution Coefficient, logD

2.574

Water Solubility, LogSw

-3.02

Polar Surface Area

58.533

Acid Dissociation Constant (pKa)

8.49

Base Dissociation Constant (pKb)

-0.59

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

15.80

2188-1769 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

3D-Pharmacophore Based Diversity Library (49813 compounds)

KRAS-Targeted Library (16000 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Target Identification, Phenotypic Screening library (TIPS) (27612 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D
Therapeutical areas:
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
Targets:
  • Kinases

References: we are preparing a list of scientific research reports with 2188-1769 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 2188-1769?
Check Price and Availability of 2188-1769, 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 2188-1769 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 2188-1769
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 2188-1769
  • 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 2188-1769 available by request