3331-4198 Screening compound: 4-(2,3-dichlorophenyl)-2-(ethylsulfanyl)-6-oxo-1,4,5,6-tetrahydropyridine-3-carbonitrile

3331-4198 Screening compound: 4-(2,3-dichlorophenyl)-2-(ethylsulfanyl)-6-oxo-1,4,5,6-tetrahydropyridine-3-carbonitrile
3331-4198 Screening compound: 4-(2,3-dichlorophenyl)-2-(ethylsulfanyl)-6-oxo-1,4,5,6-tetrahydropyridine-3-carbonitrile alternative view

Chemical Structure Depiction of ChemDiv screening compound 3331-4198
4-(2,3-dichlorophenyl)-2-(ethylsulfanyl)-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

3331-4198

Molecular Formula

C14H12Cl2N2OS (C14 H12 Cl2 N2 OS)

Compound Name

4-(2,3-dichlorophenyl)-2-(ethylsulfanyl)-6-oxo-1,4,5,6-tetrahydropyridine-3-carbonitrile

IUPAC name

4-(23-dichlorophenyl)-2-(ethylsulfanyl)-6-oxo-1456-tetrahydropyridine-3-carbonitrile

SMILES

CCSC(NC(CC1c2cccc(Cl)c2Cl)=O)=C1C#N

InChI

InChI=1S/C14H12Cl2N2OS/c1-2-20-14-10(7-17)9(6-12(19)18-14)8-4-3-5-11(15)13(8)16/h3-5,9H,2,6H2,1H3,(H,18,19)/t9-/m0/s1

InChI Key

HTKJWQJDQULHSN-VIFPVBQESA-N

MDL Number (MFCD)

MFCD02999316

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

327.23

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

3.781

Distribution Coefficient, logD

3.741

Water Solubility, LogSw

-4.24

Polar Surface Area

41.187

Acid Dissociation Constant (pKa)

8.41

Base Dissociation Constant (pKb)

-0.63

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

28.60

References: we are preparing a list of scientific research reports with 3331-4198 chemical compound. It will be published here after verification.

Frequently Asked Questions

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Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3331-4198
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3331-4198
  • 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 3331-4198 available by request