4296-0653 Screening compound: 2-{[(2-chlorophenyl)methyl]sulfanyl}-6-oxo-4-(thiophen-2-yl)-1,4,5,6-tetrahydropyridine-3-carbonitrile

4296-0653 Screening compound: 2-{[(2-chlorophenyl)methyl]sulfanyl}-6-oxo-4-(thiophen-2-yl)-1,4,5,6-tetrahydropyridine-3-carbonitrile
4296-0653 Screening compound: 2-{[(2-chlorophenyl)methyl]sulfanyl}-6-oxo-4-(thiophen-2-yl)-1,4,5,6-tetrahydropyridine-3-carbonitrile alternative view

Chemical Structure Depiction of ChemDiv screening compound 4296-0653
2-{[(2-chlorophenyl)methyl]sulfanyl}-6-oxo-4-(thiophen-2-yl)-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

4296-0653

Molecular Formula

C17H13ClN2OS2 (C17 H13 ClN2 OS2)

Compound Name

2-{[(2-chlorophenyl)methyl]sulfanyl}-6-oxo-4-(thiophen-2-yl)-1,4,5,6-tetrahydropyridine-3-carbonitrile

IUPAC name

2-{[(2-chlorophenyl)methyl]sulfanyl}-6-oxo-4-(thiophen-2-yl)-1456-tetrahydropyridine-3-carbonitrile

SMILES

N#CC(C(CC(N1)=O)c2cccs2)=C1SCc(cccc1)c1Cl

InChI

InChI=1S/C17H13ClN2OS2/c18-14-5-2-1-4-11(14)10-23-17-13(9-19)12(8-16(21)20-17)15-6-3-7-22-15/h1-7,12H,8,10H2,(H,20,21)/t12-/m0/s1

InChI Key

OSRULJZCMUXOTP-LBPRGKRZSA-N

MDL Number (MFCD)

MFCD02999728

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

360.89

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

3

Partition Coefficient, logP

3.861

Distribution Coefficient, logD

3.836

Water Solubility, LogSw

-4.23

Polar Surface Area

41.934

Acid Dissociation Constant (pKa)

8.63

Base Dissociation Constant (pKb)

-1.42

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

17.60

4296-0653 in Drug Discovery

Included in Screening Libraries

Antiparasite Library (23996 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Infections
  • Immune system
  • animal
Agro:
  • Agro

References: we are preparing a list of scientific research reports with 4296-0653 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4296-0653?
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What is the minimum amount of 4296-0653 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4296-0653
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4296-0653
  • 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 4296-0653 available by request