3331-4169 Screening compound: propyl 2-{[4-(3-bromo-4-hydroxy-5-methoxyphenyl)-3-cyano-6-oxo-1,4,5,6-tetrahydropyridin-2-yl]sulfanyl}acetate

3331-4169 Screening compound: propyl 2-{[4-(3-bromo-4-hydroxy-5-methoxyphenyl)-3-cyano-6-oxo-1,4,5,6-tetrahydropyridin-2-yl]sulfanyl}acetate
3331-4169 Screening compound: propyl 2-{[4-(3-bromo-4-hydroxy-5-methoxyphenyl)-3-cyano-6-oxo-1,4,5,6-tetrahydropyridin-2-yl]sulfanyl}acetate alternative view

Chemical Structure Depiction of ChemDiv screening compound 3331-4169
propyl 2-{[4-(3-bromo-4-hydroxy-5-methoxyphenyl)-3-cyano-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

3331-4169

Molecular Formula

C18H19BrN2O5S (C18 H19 BrN2 O5 S)

Compound Name

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

IUPAC name

propyl 2-{[4-(3-bromo-4-hydroxy-5-methoxyphenyl)-3-cyano-6-oxo-1456-tetrahydropyridin-2-yl]sulfanyl}acetate

SMILES

CCCOC(CSC(NC(CC1c(cc2OC)cc(Br)c2O)=O)=C1C#N)=O

InChI

InChI=1S/C18H19BrN2O5S/c1-3-4-26-16(23)9-27-18-12(8-20)11(7-15(22)21-18)10-5-13(19)17(24)14(6-10)25-2/h5-6,11,24H,3-4,7,9H2,1-2H3,(H,21,22)/t11-/m0/s1

InChI Key

WDYXTEWCFQBIMM-NSHDSACASA-N

MDL Number (MFCD)

MFCD03299155

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

455.33

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

2.492

Distribution Coefficient, logD

2.436

Water Solubility, LogSw

-2.68

Polar Surface Area

84.750

Acid Dissociation Constant (pKa)

8.27

Base Dissociation Constant (pKb)

-0.88

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

38.90

References: we are preparing a list of scientific research reports with 3331-4169 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3331-4169?
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What is the minimum amount of 3331-4169 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3331-4169
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3331-4169
  • 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 3331-4169 available by request