4296-0063 Screening compound: methyl 2-{[3-cyano-4-(4-ethylphenyl)-6-oxo-1,4,5,6-tetrahydropyridin-2-yl]sulfanyl}acetate

4296-0063 Screening compound: methyl 2-{[3-cyano-4-(4-ethylphenyl)-6-oxo-1,4,5,6-tetrahydropyridin-2-yl]sulfanyl}acetate
4296-0063 Screening compound: methyl 2-{[3-cyano-4-(4-ethylphenyl)-6-oxo-1,4,5,6-tetrahydropyridin-2-yl]sulfanyl}acetate alternative view

Chemical Structure Depiction of ChemDiv screening compound 4296-0063
methyl 2-{[3-cyano-4-(4-ethylphenyl)-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

4296-0063

Molecular Formula

C17H18N2O3S (C17 H18 N2 O3 S)

Compound Name

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

IUPAC name

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

SMILES

CCc1ccc(C(CC(N2)=O)C(C#N)=C2SCC(OC)=O)cc1

InChI

InChI=1S/C17H18N2O3S/c1-3-11-4-6-12(7-5-11)13-8-15(20)19-17(14(13)9-18)23-10-16(21)22-2/h4-7,13H,3,8,10H2,1-2H3,(H,19,20)/t13-/m1/s1

InChI Key

JWMNFILRCDIXRE-CYBMUJFWSA-N

MDL Number (MFCD)

MFCD01464785

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

330.41

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

2.454

Distribution Coefficient, logD

2.398

Water Solubility, LogSw

-2.81

Polar Surface Area

61.766

Acid Dissociation Constant (pKa)

8.27

Base Dissociation Constant (pKb)

-0.88

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

35.30

References: we are preparing a list of scientific research reports with 4296-0063 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4296-0063?
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What is the minimum amount of 4296-0063 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4296-0063
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4296-0063
  • 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 4296-0063 available by request