2188-0750 Screening compound: 2-(methylsulfanyl)-4-(4-nitrophenyl)-6-oxo-1,4,5,6-tetrahydropyridine-3-carbonitrile

2188-0750 Screening compound: 2-(methylsulfanyl)-4-(4-nitrophenyl)-6-oxo-1,4,5,6-tetrahydropyridine-3-carbonitrile
2188-0750 Screening compound: 2-(methylsulfanyl)-4-(4-nitrophenyl)-6-oxo-1,4,5,6-tetrahydropyridine-3-carbonitrile alternative view

Chemical Structure Depiction of ChemDiv screening compound 2188-0750
2-(methylsulfanyl)-4-(4-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

2188-0750

Molecular Formula

C13H11N3O3S (C13 H11 N3 O3 S)

Compound Name

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

IUPAC name

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

SMILES

CSC(NC(CC1c(cc2)ccc2[N+]([O-])=O)=O)=C1C#N

InChI

InChI=1S/C13H11N3O3S/c1-20-13-11(7-14)10(6-12(17)15-13)8-2-4-9(5-3-8)16(18)19/h2-5,10H,6H2,1H3,(H,15,17)/t10-/m1/s1

InChI Key

FJXDUXUJXARTKQ-SNVBAGLBSA-N

MDL Number (MFCD)

MFCD00424807

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

289.31

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

1.945

Distribution Coefficient, logD

1.800

Water Solubility, LogSw

-2.63

Polar Surface Area

74.569

Acid Dissociation Constant (pKa)

7.80

Base Dissociation Constant (pKb)

-0.20

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

23.10

2188-0750 in Drug Discovery

Included in Screening Libraries

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 2188-0750 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 2188-0750?
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What is the minimum amount of 2188-0750 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 2188-0750
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 2188-0750
  • 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 2188-0750 available by request