2188-1822 Screening compound: methyl 2-{[3-cyano-4-(3-methoxyphenyl)-6-oxo-1,4,5,6-tetrahydropyridin-2-yl]sulfanyl}acetate

2188-1822 Screening compound: methyl 2-{[3-cyano-4-(3-methoxyphenyl)-6-oxo-1,4,5,6-tetrahydropyridin-2-yl]sulfanyl}acetate
2188-1822 Screening compound: methyl 2-{[3-cyano-4-(3-methoxyphenyl)-6-oxo-1,4,5,6-tetrahydropyridin-2-yl]sulfanyl}acetate alternative view

Chemical Structure Depiction of ChemDiv screening compound 2188-1822
methyl 2-{[3-cyano-4-(3-methoxyphenyl)-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

2188-1822

Molecular Formula

C16H16N2O4S (C16 H16 N2 O4 S)

Compound Name

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

IUPAC name

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

SMILES

COC(CSC(NC(CC1c2cc(OC)ccc2)=O)=C1C#N)=O

InChI

InChI=1S/C16H16N2O4S/c1-21-11-5-3-4-10(6-11)12-7-14(19)18-16(13(12)8-17)23-9-15(20)22-2/h3-6,12H,7,9H2,1-2H3,(H,18,19)/t12-/m1/s1

InChI Key

BFYRUYKJNSQQER-GFCCVEGCSA-N

MDL Number (MFCD)

MFCD01464561

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

332.38

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

1.580

Distribution Coefficient, logD

1.525

Water Solubility, LogSw

-2.49

Polar Surface Area

69.310

Acid Dissociation Constant (pKa)

8.27

Base Dissociation Constant (pKb)

-0.88

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

31.30

2188-1822 in Drug Discovery

Included in Screening Libraries

Antiviral Annotated Library (21441 compounds)

CNS targets activity set (6557 compounds)

Selective Target Activity Profiling Library (14702 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 2188-1822 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 2188-1822?
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What is the minimum amount of 2188-1822 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 2188-1822
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 2188-1822
  • 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 2188-1822 available by request