3331-3969 Screening compound: butyl 2-{[3-cyano-4-(3-nitrophenyl)-6-oxo-1,4,5,6-tetrahydropyridin-2-yl]sulfanyl}acetate

3331-3969 Screening compound: butyl 2-{[3-cyano-4-(3-nitrophenyl)-6-oxo-1,4,5,6-tetrahydropyridin-2-yl]sulfanyl}acetate
3331-3969 Screening compound: butyl 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 3331-3969
butyl 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

3331-3969

Molecular Formula

C18H19N3O5S (C18 H19 N3 O5 S)

Compound Name

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

IUPAC name

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

SMILES

CCCCOC(CSC(NC(CC1c2cc([N+]([O-])=O)ccc2)=O)=C1C#N)=O

InChI

InChI=1S/C18H19N3O5S/c1-2-3-7-26-17(23)11-27-18-15(10-19)14(9-16(22)20-18)12-5-4-6-13(8-12)21(24)25/h4-6,8,14H,2-3,7,9,11H2,1H3,(H,20,22)/t14-/m1/s1

InChI Key

CIPXBEYHPNYVKJ-CQSZACIVSA-N

MDL Number (MFCD)

MFCD02232577

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

389.43

Hydrogen Bond Acceptors Count

11.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

2.895

Distribution Coefficient, logD

2.840

Water Solubility, LogSw

-3.41

Polar Surface Area

95.022

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 3331-3969 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3331-3969?
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What is the minimum amount of 3331-3969 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3331-3969
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3331-3969
  • 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 3331-3969 available by request