8006-4491 Screening compound: ethyl (2R,3R,4R)-5-cyano-6-[(4-fluorobenzyl)sulfanyl]-2-hydroxy-2-methyl-4-(2-thienyl)-1,2,3,4-tetrahydro-3-pyridinecarboxylate

8006-4491 Screening compound: ethyl (2R,3R,4R)-5-cyano-6-[(4-fluorobenzyl)sulfanyl]-2-hydroxy-2-methyl-4-(2-thienyl)-1,2,3,4-tetrahydro-3-pyridinecarboxylate
8006-4491 Screening compound: ethyl (2R,3R,4R)-5-cyano-6-[(4-fluorobenzyl)sulfanyl]-2-hydroxy-2-methyl-4-(2-thienyl)-1,2,3,4-tetrahydro-3-pyridinecarboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 8006-4491
ethyl (2R,3R,4R)-5-cyano-6-[(4-fluorobenzyl)sulfanyl]-2-hydroxy-2-methyl-4-(2-thienyl)-1,2,3,4-tetrahydro-3-pyridinecarboxylate

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

8006-4491

Molecular Formula

C21H21FN2O3S2 (C21 H21 FN2 O3 S2)

Compound Name

ethyl (2R,3R,4R)-5-cyano-6-[(4-fluorobenzyl)sulfanyl]-2-hydroxy-2-methyl-4-(2-thienyl)-1,2,3,4-tetrahydro-3-pyridinecarboxylate

IUPAC name

ethyl (2R3R4R)-5-cyano-6-{[(4-fluorophenyl)methyl]sulfanyl}-2-hydroxy-2-methyl-4-(thiophen-2-yl)-1234-tetrahydropyridine-3-carboxylate

SMILES

CCOC([C@@H]([C@H](c1cccs1)C(C#N)=C(N1)SCc(cc2)ccc2F)[C@]1(C)O)=O

InChI

InChI=1S/C21H21FN2O3S2/c1-3-27-20(25)18-17(16-5-4-10-28-16)15(11-23)19(24-21(18,2)26)29-12-13-6-8-14(22)9-7-13/h4-10,17-18,24,26H,3,12H2,1-2H3/t17-,18+,21-/m0/s1

InChI Key

OPQPKFUHWQRRKY-UEXGIBASSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

432.54

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

3.679

Distribution Coefficient, logD

3.679

Water Solubility, LogSw

-3.85

Polar Surface Area

65.891

Acid Dissociation Constant (pKa)

13.87

Base Dissociation Constant (pKb)

1.79

Number of Chiral Centers

3.00

Percent sp3 carbon bonding

33.33

8006-4491 in Drug Discovery

Included in Screening Libraries

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

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 8006-4491 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8006-4491?
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What is the minimum amount of 8006-4491 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8006-4491
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8006-4491
  • 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 8006-4491 available by request