8016-5128 Screening compound: 4-chlorophenyl 2-{[3-cyano-4-(methoxymethyl)-6-methylpyridin-2-yl]sulfanyl}acetate

8016-5128 Screening compound: 4-chlorophenyl 2-{[3-cyano-4-(methoxymethyl)-6-methylpyridin-2-yl]sulfanyl}acetate
8016-5128 Screening compound: 4-chlorophenyl 2-{[3-cyano-4-(methoxymethyl)-6-methylpyridin-2-yl]sulfanyl}acetate alternative view

Chemical Structure Depiction of ChemDiv screening compound 8016-5128
4-chlorophenyl 2-{[3-cyano-4-(methoxymethyl)-6-methylpyridin-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

8016-5128

Molecular Formula

C17H15ClN2O3S (C17 H15 ClN2 O3 S)

Compound Name

4-chlorophenyl 2-{[3-cyano-4-(methoxymethyl)-6-methylpyridin-2-yl]sulfanyl}acetate

IUPAC name

4-chlorophenyl 2-{[3-cyano-4-(methoxymethyl)-6-methylpyridin-2-yl]sulfanyl}acetate

SMILES

Cc(nc1SCC(Oc(cc2)ccc2Cl)=O)cc(COC)c1C#N

InChI

InChI=1S/C17H15ClN2O3S/c1-11-7-12(9-22-2)15(8-19)17(20-11)24-10-16(21)23-14-5-3-13(18)4-6-14/h3-7H,9-10H2,1-2H3

InChI Key

SLCVJLPHILJWLG-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD05856964

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

362.84

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

3.598

Distribution Coefficient, logD

3.598

Water Solubility, LogSw

-4.53

Polar Surface Area

54.055

Acid Dissociation Constant (pKa)

19.57

Base Dissociation Constant (pKb)

0.19

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

23.53

8016-5128 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

Antiviral Annotated Library (21441 compounds)

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

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Target Identification, Phenotypic Screening library (TIPS) (27612 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D

References: we are preparing a list of scientific research reports with 8016-5128 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8016-5128?
Check Price and Availability of 8016-5128, 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 8016-5128 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8016-5128
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8016-5128
  • 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 8016-5128 available by request