2188-1896 Screening compound: 2-(ethylsulfanyl)-6-oxo-4-[4-(propan-2-yl)phenyl]-1,4,5,6-tetrahydropyridine-3-carbonitrile

2188-1896 Screening compound: 2-(ethylsulfanyl)-6-oxo-4-[4-(propan-2-yl)phenyl]-1,4,5,6-tetrahydropyridine-3-carbonitrile
2188-1896 Screening compound: 2-(ethylsulfanyl)-6-oxo-4-[4-(propan-2-yl)phenyl]-1,4,5,6-tetrahydropyridine-3-carbonitrile alternative view

Chemical Structure Depiction of ChemDiv screening compound 2188-1896
2-(ethylsulfanyl)-6-oxo-4-[4-(propan-2-yl)phenyl]-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

2188-1896

Molecular Formula

C17H20N2OS (C17 H20 N2 OS)

Compound Name

2-(ethylsulfanyl)-6-oxo-4-[4-(propan-2-yl)phenyl]-1,4,5,6-tetrahydropyridine-3-carbonitrile

IUPAC name

2-(ethylsulfanyl)-6-oxo-4-[4-(propan-2-yl)phenyl]-1456-tetrahydropyridine-3-carbonitrile

SMILES

CCSC(NC(CC1c2ccc(C(C)C)cc2)=O)=C1C#N

InChI

InChI=1S/C17H20N2OS/c1-4-21-17-15(10-18)14(9-16(20)19-17)13-7-5-12(6-8-13)11(2)3/h5-8,11,14H,4,9H2,1-3H3,(H,19,20)/t14-/m1/s1

InChI Key

KSBSGENYFOMWHT-CQSZACIVSA-N

MDL Number (MFCD)

MFCD01578982

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

300.42

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

3

Partition Coefficient, logP

3.802

Distribution Coefficient, logD

3.745

Water Solubility, LogSw

-3.84

Polar Surface Area

41.187

Acid Dissociation Constant (pKa)

8.25

Base Dissociation Constant (pKb)

-8.84

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

41.20

2188-1896 in Drug Discovery

Included in Screening Libraries

3D-Diversity Natural-Product-Like Library (18102 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D

References: we are preparing a list of scientific research reports with 2188-1896 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 2188-1896?
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What is the minimum amount of 2188-1896 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 2188-1896
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 2188-1896
  • 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 2188-1896 available by request