2188-0968 Screening compound: 5-acetyl-6-methyl-2-(methylsulfanyl)-4-phenyl-1,4-dihydropyridine-3-carbonitrile

2188-0968 Screening compound: 5-acetyl-6-methyl-2-(methylsulfanyl)-4-phenyl-1,4-dihydropyridine-3-carbonitrile
2188-0968 Screening compound: 5-acetyl-6-methyl-2-(methylsulfanyl)-4-phenyl-1,4-dihydropyridine-3-carbonitrile alternative view

Chemical Structure Depiction of ChemDiv screening compound 2188-0968
5-acetyl-6-methyl-2-(methylsulfanyl)-4-phenyl-1,4-dihydropyridine-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

2188-0968

Molecular Formula

C16H16N2OS (C16 H16 N2 OS)

Compound Name

5-acetyl-6-methyl-2-(methylsulfanyl)-4-phenyl-1,4-dihydropyridine-3-carbonitrile

IUPAC name

5-acetyl-6-methyl-2-(methylsulfanyl)-4-phenyl-14-dihydropyridine-3-carbonitrile

SMILES

CC(C(C1c2ccccc2)=C(C)NC(SC)=C1C#N)=O

InChI

InChI=1S/C16H16N2OS/c1-10-14(11(2)19)15(12-7-5-4-6-8-12)13(9-17)16(18-10)20-3/h4-8,15,18H,1-3H3

InChI Key

JFSDHMISHAZGDL-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD00589166

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

284.38

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

3

Partition Coefficient, logP

2.754

Distribution Coefficient, logD

0.064

Water Solubility, LogSw

-3.18

Polar Surface Area

40.929

Acid Dissociation Constant (pKa)

4.71

Base Dissociation Constant (pKb)

-1.88

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

25.00

2188-0968 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

Antiviral Annotated Library (21441 compounds)

Dark Chemical Matter Library (18430 compounds)

Fragments Library (11262 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
  • Pool
  • Fragments

References: we are preparing a list of scientific research reports with 2188-0968 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 2188-0968?
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What is the minimum amount of 2188-0968 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 2188-0968
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 2188-0968
  • 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 2188-0968 available by request