3331-4027 Screening compound: 4-(3-chlorophenyl)-6-oxo-2-(prop-2-en-1-ylsulfanyl)-1,4,5,6-tetrahydropyridine-3-carbonitrile

3331-4027 Screening compound: 4-(3-chlorophenyl)-6-oxo-2-(prop-2-en-1-ylsulfanyl)-1,4,5,6-tetrahydropyridine-3-carbonitrile
3331-4027 Screening compound: 4-(3-chlorophenyl)-6-oxo-2-(prop-2-en-1-ylsulfanyl)-1,4,5,6-tetrahydropyridine-3-carbonitrile alternative view

Chemical Structure Depiction of ChemDiv screening compound 3331-4027
4-(3-chlorophenyl)-6-oxo-2-(prop-2-en-1-ylsulfanyl)-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

3331-4027

Molecular Formula

C15H13ClN2OS (C15 H13 ClN2 OS)

Compound Name

4-(3-chlorophenyl)-6-oxo-2-(prop-2-en-1-ylsulfanyl)-1,4,5,6-tetrahydropyridine-3-carbonitrile

IUPAC name

4-(3-chlorophenyl)-6-oxo-2-(prop-2-en-1-ylsulfanyl)-1456-tetrahydropyridine-3-carbonitrile

SMILES

C=CCSC(NC(CC1c2cccc(Cl)c2)=O)=C1C#N

InChI

InChI=1S/C15H13ClN2OS/c1-2-6-20-15-13(9-17)12(8-14(19)18-15)10-4-3-5-11(16)7-10/h2-5,7,12H,1,6,8H2,(H,18,19)/t12-/m0/s1

InChI Key

UQUDWMFKWADGRH-LBPRGKRZSA-N

MDL Number (MFCD)

MFCD02232570

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

304.8

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

3.349

Distribution Coefficient, logD

3.280

Water Solubility, LogSw

-3.74

Polar Surface Area

41.187

Acid Dissociation Constant (pKa)

8.17

Base Dissociation Constant (pKb)

-0.34

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

20.00

3331-4027 in Drug Discovery

Included in Screening Libraries

3D-Diversity Natural-Product-Like Library (18102 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D

References: we are preparing a list of scientific research reports with 3331-4027 chemical compound. It will be published here after verification.

Frequently Asked Questions

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What is the minimum amount of 3331-4027 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3331-4027
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3331-4027
  • 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 3331-4027 available by request