4552-5682 Screening compound: ethyl 2-{[3-cyano-4-(2-ethoxyphenyl)-6-oxo-1,4,5,6-tetrahydropyridin-2-yl]sulfanyl}acetate

4552-5682 Screening compound: ethyl 2-{[3-cyano-4-(2-ethoxyphenyl)-6-oxo-1,4,5,6-tetrahydropyridin-2-yl]sulfanyl}acetate
4552-5682 Screening compound: ethyl 2-{[3-cyano-4-(2-ethoxyphenyl)-6-oxo-1,4,5,6-tetrahydropyridin-2-yl]sulfanyl}acetate alternative view

Chemical Structure Depiction of ChemDiv screening compound 4552-5682
ethyl 2-{[3-cyano-4-(2-ethoxyphenyl)-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

4552-5682

Molecular Formula

C18H20N2O4S (C18 H20 N2 O4 S)

Compound Name

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

IUPAC name

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

SMILES

CCOC(CSC(NC(CC1c(cccc2)c2OCC)=O)=C1C#N)=O

InChI

InChI=1S/C18H20N2O4S/c1-3-23-15-8-6-5-7-12(15)13-9-16(21)20-18(14(13)10-19)25-11-17(22)24-4-2/h5-8,13H,3-4,9,11H2,1-2H3,(H,20,21)/t13-/m1/s1

InChI Key

WBIDNASKOGZPEU-CYBMUJFWSA-N

MDL Number (MFCD)

MFCD01579217

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

360.43

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

2.729

Distribution Coefficient, logD

2.674

Water Solubility, LogSw

-3.16

Polar Surface Area

68.556

Acid Dissociation Constant (pKa)

8.27

Base Dissociation Constant (pKb)

-1.40

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

38.90

References: we are preparing a list of scientific research reports with 4552-5682 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4552-5682?
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What is the minimum amount of 4552-5682 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4552-5682
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4552-5682
  • 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 4552-5682 available by request