3331-3774 Screening compound: ethyl 2-({3-cyano-6-oxo-4-[4-(propan-2-yl)phenyl]-1,4,5,6-tetrahydropyridin-2-yl}sulfanyl)acetate

3331-3774 Screening compound: ethyl 2-({3-cyano-6-oxo-4-[4-(propan-2-yl)phenyl]-1,4,5,6-tetrahydropyridin-2-yl}sulfanyl)acetate
3331-3774 Screening compound: ethyl 2-({3-cyano-6-oxo-4-[4-(propan-2-yl)phenyl]-1,4,5,6-tetrahydropyridin-2-yl}sulfanyl)acetate alternative view

Chemical Structure Depiction of ChemDiv screening compound 3331-3774
ethyl 2-({3-cyano-6-oxo-4-[4-(propan-2-yl)phenyl]-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

3331-3774

Molecular Formula

C19H22N2O3S (C19 H22 N2 O3 S)

Compound Name

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

IUPAC name

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

SMILES

CCOC(CSC(NC(CC1c2ccc(C(C)C)cc2)=O)=C1C#N)=O

InChI

InChI=1S/C19H22N2O3S/c1-4-24-18(23)11-25-19-16(10-20)15(9-17(22)21-19)14-7-5-13(6-8-14)12(2)3/h5-8,12,15H,4,9,11H2,1-3H3,(H,21,22)/t15-/m1/s1

InChI Key

BBWMHSVRFDEKCR-OAHLLOKOSA-N

MDL Number (MFCD)

MFCD01646461

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

358.46

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

3.453

Distribution Coefficient, logD

3.397

Water Solubility, LogSw

-3.64

Polar Surface Area

61.346

Acid Dissociation Constant (pKa)

8.27

Base Dissociation Constant (pKb)

-0.88

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

42.10

References: we are preparing a list of scientific research reports with 3331-3774 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3331-3774?
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What is the minimum amount of 3331-3774 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3331-3774
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3331-3774
  • 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 3331-3774 available by request