3331-4001 Screening compound: butyl 2-{[3-cyano-4-(5-methylfuran-2-yl)-6-oxo-1,4,5,6-tetrahydropyridin-2-yl]sulfanyl}acetate

3331-4001 Screening compound: butyl 2-{[3-cyano-4-(5-methylfuran-2-yl)-6-oxo-1,4,5,6-tetrahydropyridin-2-yl]sulfanyl}acetate
3331-4001 Screening compound: butyl 2-{[3-cyano-4-(5-methylfuran-2-yl)-6-oxo-1,4,5,6-tetrahydropyridin-2-yl]sulfanyl}acetate alternative view

Chemical Structure Depiction of ChemDiv screening compound 3331-4001
butyl 2-{[3-cyano-4-(5-methylfuran-2-yl)-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

3331-4001

Molecular Formula

C17H20N2O4S (C17 H20 N2 O4 S)

Compound Name

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

IUPAC name

butyl 2-{[3-cyano-4-(5-methylfuran-2-yl)-6-oxo-1456-tetrahydropyridin-2-yl]sulfanyl}acetate

SMILES

CCCCOC(CSC(NC(CC1c2ccc(C)o2)=O)=C1C#N)=O

InChI

InChI=1S/C17H20N2O4S/c1-3-4-7-22-16(21)10-24-17-13(9-18)12(8-15(20)19-17)14-6-5-11(2)23-14/h5-6,12H,3-4,7-8,10H2,1-2H3,(H,19,20)

InChI Key

WPGZWHUVYUGHGU-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD04408860

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

348.42

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

2.789

Distribution Coefficient, logD

2.731

Water Solubility, LogSw

-3.15

Polar Surface Area

69.732

Acid Dissociation Constant (pKa)

8.25

Base Dissociation Constant (pKb)

-0.80

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

47.10

References: we are preparing a list of scientific research reports with 3331-4001 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3331-4001?
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What is the minimum amount of 3331-4001 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3331-4001
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3331-4001
  • 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 3331-4001 available by request