2699-0469 Screening compound: methyl 2-{[4-(2-chlorophenyl)-3-cyano-6-hydroxy-5-(thiophene-2-carbonyl)-6-(trifluoromethyl)-1,4,5,6-tetrahydropyridin-2-yl]sulfanyl}acetate

2699-0469 Screening compound: methyl 2-{[4-(2-chlorophenyl)-3-cyano-6-hydroxy-5-(thiophene-2-carbonyl)-6-(trifluoromethyl)-1,4,5,6-tetrahydropyridin-2-yl]sulfanyl}acetate
2699-0469 Screening compound: methyl 2-{[4-(2-chlorophenyl)-3-cyano-6-hydroxy-5-(thiophene-2-carbonyl)-6-(trifluoromethyl)-1,4,5,6-tetrahydropyridin-2-yl]sulfanyl}acetate alternative view

Chemical Structure Depiction of ChemDiv screening compound 2699-0469
methyl 2-{[4-(2-chlorophenyl)-3-cyano-6-hydroxy-5-(thiophene-2-carbonyl)-6-(trifluoromethyl)-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

2699-0469

Molecular Formula

C21H16ClF3N2O4S2 (C21 H16 ClF3 N2 O4 S2)

Compound Name

methyl 2-{[4-(2-chlorophenyl)-3-cyano-6-hydroxy-5-(thiophene-2-carbonyl)-6-(trifluoromethyl)-1,4,5,6-tetrahydropyridin-2-yl]sulfanyl}acetate

IUPAC name

methyl 2-{[4-(2-chlorophenyl)-3-cyano-6-hydroxy-5-(thiophene-2-carbonyl)-6-(trifluoromethyl)-1456-tetrahydropyridin-2-yl]sulfanyl}acetate

SMILES

COC(CSC(NC(C(C1c(cccc2)c2Cl)C(c2cccs2)=O)(C(F)(F)F)O)=C1C#N)=O

InChI

InChI=1S/C21H16ClF3N2O4S2/c1-31-15(28)10-33-19-12(9-26)16(11-5-2-3-6-13(11)22)17(18(29)14-7-4-8-32-14)20(30,27-19)21(23,24)25/h2-8,16-17,27,30H,10H2,1H3

InChI Key

PUZGDUSIUTYPSC-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01820027

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

516.95

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

4.337

Distribution Coefficient, logD

4.298

Water Solubility, LogSw

-4.08

Polar Surface Area

79.630

Acid Dissociation Constant (pKa)

8.43

Base Dissociation Constant (pKb)

-3.49

Number of Chiral Centers

3.00

Percent sp3 carbon bonding

28.60

References: we are preparing a list of scientific research reports with 2699-0469 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 2699-0469?
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What is the minimum amount of 2699-0469 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 2699-0469
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 2699-0469
  • 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 2699-0469 available by request