3331-3806 Screening compound: 2-(hexylsulfanyl)-6-oxo-4-phenyl-1,4,5,6-tetrahydropyridine-3-carbonitrile

3331-3806 Screening compound: 2-(hexylsulfanyl)-6-oxo-4-phenyl-1,4,5,6-tetrahydropyridine-3-carbonitrile
3331-3806 Screening compound: 2-(hexylsulfanyl)-6-oxo-4-phenyl-1,4,5,6-tetrahydropyridine-3-carbonitrile alternative view

Chemical Structure Depiction of ChemDiv screening compound 3331-3806
2-(hexylsulfanyl)-6-oxo-4-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

3331-3806

Molecular Formula

C18H22N2OS (C18 H22 N2 OS)

Compound Name

2-(hexylsulfanyl)-6-oxo-4-phenyl-1,4,5,6-tetrahydropyridine-3-carbonitrile

IUPAC name

2-(hexylsulfanyl)-6-oxo-4-phenyl-1456-tetrahydropyridine-3-carbonitrile

SMILES

CCCCCCSC(NC(CC1c2ccccc2)=O)=C1C#N

InChI

InChI=1S/C18H22N2OS/c1-2-3-4-8-11-22-18-16(13-19)15(12-17(21)20-18)14-9-6-5-7-10-14/h5-7,9-10,15H,2-4,8,11-12H2,1H3,(H,20,21)/t15-/m1/s1

InChI Key

IUMRBMNVLDIGOM-OAHLLOKOSA-N

MDL Number (MFCD)

MFCD02238268

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

314.45

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

3

Partition Coefficient, logP

4.648

Distribution Coefficient, logD

4.591

Water Solubility, LogSw

-4.37

Polar Surface Area

41.187

Acid Dissociation Constant (pKa)

8.25

Base Dissociation Constant (pKb)

-8.98

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

44.40

3331-3806 in Drug Discovery

Included in Screening Libraries

KRAS-Targeted Library (16000 compounds)

Selective Target Activity Profiling Library (14702 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Included in 1.7M Stock Database

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

References: we are preparing a list of scientific research reports with 3331-3806 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3331-3806?
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What is the minimum amount of 3331-3806 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3331-3806
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3331-3806
  • 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 3331-3806 available by request