3331-3972 Screening compound: benzyl 2-{[3-cyano-4-(3-nitrophenyl)-6-oxo-1,4,5,6-tetrahydropyridin-2-yl]sulfanyl}acetate

3331-3972 Screening compound: benzyl 2-{[3-cyano-4-(3-nitrophenyl)-6-oxo-1,4,5,6-tetrahydropyridin-2-yl]sulfanyl}acetate
3331-3972 Screening compound: benzyl 2-{[3-cyano-4-(3-nitrophenyl)-6-oxo-1,4,5,6-tetrahydropyridin-2-yl]sulfanyl}acetate alternative view

Chemical Structure Depiction of ChemDiv screening compound 3331-3972
benzyl 2-{[3-cyano-4-(3-nitrophenyl)-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

3331-3972

Molecular Formula

C21H17N3O5S (C21 H17 N3 O5 S)

Compound Name

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

IUPAC name

benzyl 2-{[3-cyano-4-(3-nitrophenyl)-6-oxo-1456-tetrahydropyridin-2-yl]sulfanyl}acetate

SMILES

N#CC(C(CC(N1)=O)c2cc([N+]([O-])=O)ccc2)=C1SCC(OCc1ccccc1)=O

InChI

InChI=1S/C21H17N3O5S/c22-11-18-17(15-7-4-8-16(9-15)24(27)28)10-19(25)23-21(18)30-13-20(26)29-12-14-5-2-1-3-6-14/h1-9,17H,10,12-13H2,(H,23,25)/t17-/m1/s1

InChI Key

GQWAOZMSAFBZDO-QGZVFWFLSA-N

MDL Number (MFCD)

MFCD02241871

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

423.45

Hydrogen Bond Acceptors Count

11.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

3.293

Distribution Coefficient, logD

3.237

Water Solubility, LogSw

-3.60

Polar Surface Area

94.831

Acid Dissociation Constant (pKa)

8.27

Base Dissociation Constant (pKb)

-0.88

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

19.00

References: we are preparing a list of scientific research reports with 3331-3972 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3331-3972?
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What is the minimum amount of 3331-3972 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3331-3972
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3331-3972
  • 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 3331-3972 available by request