4296-0245 Screening compound: benzyl 2-{[3-cyano-4-(2-methylphenyl)-6-oxo-1,4,5,6-tetrahydropyridin-2-yl]sulfanyl}acetate

4296-0245 Screening compound: benzyl 2-{[3-cyano-4-(2-methylphenyl)-6-oxo-1,4,5,6-tetrahydropyridin-2-yl]sulfanyl}acetate
4296-0245 Screening compound: benzyl 2-{[3-cyano-4-(2-methylphenyl)-6-oxo-1,4,5,6-tetrahydropyridin-2-yl]sulfanyl}acetate alternative view

Chemical Structure Depiction of ChemDiv screening compound 4296-0245
benzyl 2-{[3-cyano-4-(2-methylphenyl)-6-oxo-1,4,5,6-tetrahydropyridin-2-yl]sulfanyl}acetate

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

4296-0245

Molecular Formula

C22H20N2O3S (C22 H20 N2 O3 S)

Compound Name

benzyl 2-{[3-cyano-4-(2-methylphenyl)-6-oxo-1,4,5,6-tetrahydropyridin-2-yl]sulfanyl}acetate

IUPAC name

benzyl 2-{[3-cyano-4-(2-methylphenyl)-6-oxo-1456-tetrahydropyridin-2-yl]sulfanyl}acetate

SMILES

Cc1c(C(CC(N2)=O)C(C#N)=C2SCC(OCc2ccccc2)=O)cccc1

InChI

InChI=1S/C22H20N2O3S/c1-15-7-5-6-10-17(15)18-11-20(25)24-22(19(18)12-23)28-14-21(26)27-13-16-8-3-2-4-9-16/h2-10,18H,11,13-14H2,1H3,(H,24,25)/t18-/m1/s1

InChI Key

ODTJJAKPQLYFFU-GOSISDBHSA-N

MDL Number (MFCD)

MFCD01832451

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

392.48

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

3.887

Distribution Coefficient, logD

3.832

Water Solubility, LogSw

-4.05

Polar Surface Area

61.450

Acid Dissociation Constant (pKa)

8.27

Base Dissociation Constant (pKb)

-2.14

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

22.70

References: we are preparing a list of scientific research reports with 4296-0245 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4296-0245?
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What is the minimum amount of 4296-0245 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4296-0245
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4296-0245
  • 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 4296-0245 available by request