3331-3968 Screening compound: 2-(hexylsulfanyl)-4-(3-nitrophenyl)-6-oxo-1,4,5,6-tetrahydropyridine-3-carbonitrile

3331-3968 Screening compound: 2-(hexylsulfanyl)-4-(3-nitrophenyl)-6-oxo-1,4,5,6-tetrahydropyridine-3-carbonitrile
3331-3968 Screening compound: 2-(hexylsulfanyl)-4-(3-nitrophenyl)-6-oxo-1,4,5,6-tetrahydropyridine-3-carbonitrile alternative view

Chemical Structure Depiction of ChemDiv screening compound 3331-3968
2-(hexylsulfanyl)-4-(3-nitrophenyl)-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

3331-3968

Molecular Formula

C18H21N3O3S (C18 H21 N3 O3 S)

Compound Name

2-(hexylsulfanyl)-4-(3-nitrophenyl)-6-oxo-1,4,5,6-tetrahydropyridine-3-carbonitrile

IUPAC name

2-(hexylsulfanyl)-4-(3-nitrophenyl)-6-oxo-1456-tetrahydropyridine-3-carbonitrile

SMILES

CCCCCCSC(NC(CC1c2cc([N+]([O-])=O)ccc2)=O)=C1C#N

InChI

InChI=1S/C18H21N3O3S/c1-2-3-4-5-9-25-18-16(12-19)15(11-17(22)20-18)13-7-6-8-14(10-13)21(23)24/h6-8,10,15H,2-5,9,11H2,1H3,(H,20,22)/t15-/m1/s1

InChI Key

WFEOHTSSLGOOKV-OAHLLOKOSA-N

MDL Number (MFCD)

MFCD02236395

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

359.45

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

4.553

Distribution Coefficient, logD

4.496

Water Solubility, LogSw

-4.44

Polar Surface Area

74.569

Acid Dissociation Constant (pKa)

8.25

Base Dissociation Constant (pKb)

0.59

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

44.40

References: we are preparing a list of scientific research reports with 3331-3968 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3331-3968?
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What is the minimum amount of 3331-3968 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3331-3968
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3331-3968
  • 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 3331-3968 available by request