2188-0753 Screening compound: ethyl 2-{[3-cyano-4-(4-nitrophenyl)-6-oxo-1,4,5,6-tetrahydropyridin-2-yl]sulfanyl}acetate

2188-0753 Screening compound: ethyl 2-{[3-cyano-4-(4-nitrophenyl)-6-oxo-1,4,5,6-tetrahydropyridin-2-yl]sulfanyl}acetate
2188-0753 Screening compound: ethyl 2-{[3-cyano-4-(4-nitrophenyl)-6-oxo-1,4,5,6-tetrahydropyridin-2-yl]sulfanyl}acetate alternative view

Chemical Structure Depiction of ChemDiv screening compound 2188-0753
ethyl 2-{[3-cyano-4-(4-nitrophenyl)-6-oxo-1,4,5,6-tetrahydropyridin-2-yl]sulfanyl}acetate

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

2188-0753

Molecular Formula

C16H15N3O5S (C16 H15 N3 O5 S)

Compound Name

ethyl 2-{[3-cyano-4-(4-nitrophenyl)-6-oxo-1,4,5,6-tetrahydropyridin-2-yl]sulfanyl}acetate

IUPAC name

ethyl 2-{[3-cyano-4-(4-nitrophenyl)-6-oxo-1456-tetrahydropyridin-2-yl]sulfanyl}acetate

SMILES

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

InChI

InChI=1S/C16H15N3O5S/c1-2-24-15(21)9-25-16-13(8-17)12(7-14(20)18-16)10-3-5-11(6-4-10)19(22)23/h3-6,12H,2,7,9H2,1H3,(H,18,20)/t12-/m1/s1

InChI Key

NMFMGPZVHQFOCH-GFCCVEGCSA-N

MDL Number (MFCD)

MFCD00376271

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

361.38

Hydrogen Bond Acceptors Count

11.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

2.040

Distribution Coefficient, logD

1.985

Water Solubility, LogSw

-2.70

Polar Surface Area

94.727

Acid Dissociation Constant (pKa)

8.27

Base Dissociation Constant (pKb)

-0.88

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

31.30

2188-0753 in Drug Discovery

Included in Screening Libraries

Anti-Inflammatory Library (24602 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Immune system

References: we are preparing a list of scientific research reports with 2188-0753 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 2188-0753?
Check Price and Availability of 2188-0753, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of 2188-0753 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 2188-0753
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 2188-0753
  • 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 2188-0753 available by request