2188-1780 Screening compound: 4-(4-ethoxyphenyl)-6-oxo-2-(prop-2-en-1-ylsulfanyl)-1,4,5,6-tetrahydropyridine-3-carbonitrile

2188-1780 Screening compound: 4-(4-ethoxyphenyl)-6-oxo-2-(prop-2-en-1-ylsulfanyl)-1,4,5,6-tetrahydropyridine-3-carbonitrile
2188-1780 Screening compound: 4-(4-ethoxyphenyl)-6-oxo-2-(prop-2-en-1-ylsulfanyl)-1,4,5,6-tetrahydropyridine-3-carbonitrile alternative view

Chemical Structure Depiction of ChemDiv screening compound 2188-1780
4-(4-ethoxyphenyl)-6-oxo-2-(prop-2-en-1-ylsulfanyl)-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

2188-1780

Molecular Formula

C17H18N2O2S (C17 H18 N2 O2 S)

Compound Name

4-(4-ethoxyphenyl)-6-oxo-2-(prop-2-en-1-ylsulfanyl)-1,4,5,6-tetrahydropyridine-3-carbonitrile

IUPAC name

4-(4-ethoxyphenyl)-6-oxo-2-(prop-2-en-1-ylsulfanyl)-1456-tetrahydropyridine-3-carbonitrile

SMILES

CCOc1ccc(C(CC(N2)=O)C(C#N)=C2SCC=C)cc1

InChI

InChI=1S/C17H18N2O2S/c1-3-9-22-17-15(11-18)14(10-16(20)19-17)12-5-7-13(8-6-12)21-4-2/h3,5-8,14H,1,4,9-10H2,2H3,(H,19,20)/t14-/m1/s1

InChI Key

FTQSOXVRBMCMEO-CQSZACIVSA-N

MDL Number (MFCD)

MFCD01558249

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

314.41

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

3.078

Distribution Coefficient, logD

3.010

Water Solubility, LogSw

-3.34

Polar Surface Area

48.311

Acid Dissociation Constant (pKa)

8.17

Base Dissociation Constant (pKb)

-0.34

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

29.40

2188-1780 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 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 2188-1780 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 2188-1780?
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What is the minimum amount of 2188-1780 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 2188-1780
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 2188-1780
  • 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 2188-1780 available by request