3331-4046 Screening compound: methyl 5-cyano-4-(2-methylphenyl)-2-oxo-6-(propylsulfanyl)-1,2,3,4-tetrahydropyridine-3-carboxylate

3331-4046 Screening compound: methyl 5-cyano-4-(2-methylphenyl)-2-oxo-6-(propylsulfanyl)-1,2,3,4-tetrahydropyridine-3-carboxylate
3331-4046 Screening compound: methyl 5-cyano-4-(2-methylphenyl)-2-oxo-6-(propylsulfanyl)-1,2,3,4-tetrahydropyridine-3-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 3331-4046
methyl 5-cyano-4-(2-methylphenyl)-2-oxo-6-(propylsulfanyl)-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

3331-4046

Molecular Formula

C18H20N2O3S (C18 H20 N2 O3 S)

Compound Name

methyl 5-cyano-4-(2-methylphenyl)-2-oxo-6-(propylsulfanyl)-1,2,3,4-tetrahydropyridine-3-carboxylate

IUPAC name

methyl 5-cyano-4-(2-methylphenyl)-2-oxo-6-(propylsulfanyl)-1234-tetrahydropyridine-3-carboxylate

SMILES

CCCSC(NC(C(C1c2c(C)cccc2)C(OC)=O)=O)=C1C#N

InChI

InChI=1S/C18H20N2O3S/c1-4-9-24-17-13(10-19)14(12-8-6-5-7-11(12)2)15(16(21)20-17)18(22)23-3/h5-8,14-15H,4,9H2,1-3H3,(H,20,21)

InChI Key

FCGYZQQVQOIDPU-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02232555

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

344.43

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

3.124

Distribution Coefficient, logD

2.989

Water Solubility, LogSw

-3.22

Polar Surface Area

62.418

Acid Dissociation Constant (pKa)

7.84

Base Dissociation Constant (pKb)

-2.75

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

38.90

3331-4046 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

Antiviral Library (67538 compounds)

Dark Chemical Matter Library (18430 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
Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system

References: we are preparing a list of scientific research reports with 3331-4046 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3331-4046?
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What is the minimum amount of 3331-4046 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3331-4046
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3331-4046
  • 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 3331-4046 available by request