4296-0211 Screening compound: 2-(benzylsulfanyl)-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-6-oxo-1,4,5,6-tetrahydropyridine-3-carbonitrile

4296-0211 Screening compound: 2-(benzylsulfanyl)-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-6-oxo-1,4,5,6-tetrahydropyridine-3-carbonitrile
4296-0211 Screening compound: 2-(benzylsulfanyl)-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-6-oxo-1,4,5,6-tetrahydropyridine-3-carbonitrile alternative view

Chemical Structure Depiction of ChemDiv screening compound 4296-0211
2-(benzylsulfanyl)-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-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

4296-0211

Molecular Formula

C20H17BrN2O3S (C20 H17 BrN2 O3 S)

Compound Name

2-(benzylsulfanyl)-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-6-oxo-1,4,5,6-tetrahydropyridine-3-carbonitrile

IUPAC name

2-(benzylsulfanyl)-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-6-oxo-1456-tetrahydropyridine-3-carbonitrile

SMILES

COc1cc(C(CC(N2)=O)C(C#N)=C2SCc2ccccc2)cc(Br)c1O

InChI

InChI=1S/C20H17BrN2O3S/c1-26-17-8-13(7-16(21)19(17)25)14-9-18(24)23-20(15(14)10-22)27-11-12-5-3-2-4-6-12/h2-8,14,25H,9,11H2,1H3,(H,23,24)/t14-/m0/s1

InChI Key

GRRIWGFTPWBCRR-AWEZNQCLSA-N

MDL Number (MFCD)

MFCD02106939

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

445.34

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

3.206

Distribution Coefficient, logD

3.172

Water Solubility, LogSw

-3.44

Polar Surface Area

64.025

Acid Dissociation Constant (pKa)

8.49

Base Dissociation Constant (pKb)

-0.59

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

20.00

4296-0211 in Drug Discovery

Included in Screening Libraries

Carbonic Anhydrase II Library (4939 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 4296-0211 chemical compound. It will be published here after verification.

Frequently Asked Questions

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What is the minimum amount of 4296-0211 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4296-0211
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4296-0211
  • 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 4296-0211 available by request