3331-4294 Screening compound: methyl 6-(benzylsulfanyl)-5-cyano-4-(4-ethylphenyl)-2-oxo-1,2,3,4-tetrahydropyridine-3-carboxylate

3331-4294 Screening compound: methyl 6-(benzylsulfanyl)-5-cyano-4-(4-ethylphenyl)-2-oxo-1,2,3,4-tetrahydropyridine-3-carboxylate
3331-4294 Screening compound: methyl 6-(benzylsulfanyl)-5-cyano-4-(4-ethylphenyl)-2-oxo-1,2,3,4-tetrahydropyridine-3-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 3331-4294
methyl 6-(benzylsulfanyl)-5-cyano-4-(4-ethylphenyl)-2-oxo-1,2,3,4-tetrahydropyridine-3-carboxylate

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

3331-4294

Molecular Formula

C23H22N2O3S (C23 H22 N2 O3 S)

Compound Name

methyl 6-(benzylsulfanyl)-5-cyano-4-(4-ethylphenyl)-2-oxo-1,2,3,4-tetrahydropyridine-3-carboxylate

IUPAC name

methyl 6-(benzylsulfanyl)-5-cyano-4-(4-ethylphenyl)-2-oxo-1234-tetrahydropyridine-3-carboxylate

SMILES

CCc1ccc(C(C(C(OC)=O)C(N2)=O)C(C#N)=C2SCc2ccccc2)cc1

InChI

InChI=1S/C23H22N2O3S/c1-3-15-9-11-17(12-10-15)19-18(13-24)22(25-21(26)20(19)23(27)28-2)29-14-16-7-5-4-6-8-16/h4-12,19-20H,3,14H2,1-2H3,(H,25,26)

InChI Key

LQDZWGWJMGCRMI-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03293461

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

406.51

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

4.063

Distribution Coefficient, logD

3.980

Water Solubility, LogSw

-4.02

Polar Surface Area

62.146

Acid Dissociation Constant (pKa)

8.08

Base Dissociation Constant (pKb)

-2.77

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

26.10

3331-4294 in Drug Discovery

Included in Screening Libraries

Antiviral Library (67538 compounds)

Autophagy-Targeted Library (4564 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system
  • Infections
  • Cancer
  • Digestive system
  • Respiratory tract
  • Nervous system
  • Male
  • Female
  • Cardiovascular
  • Skin
  • Metabolic
  • Immune system

References: we are preparing a list of scientific research reports with 3331-4294 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3331-4294?
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What is the minimum amount of 3331-4294 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3331-4294
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3331-4294
  • 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 3331-4294 available by request