4428-0061 Screening compound: 3-({(E)-1-[3-(3-bromo-4-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methylidene}amino)tetrahydro-1H-1lambda~6~-thiophene-1,1-dione

4428-0061 Screening compound: 3-({(E)-1-[3-(3-bromo-4-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methylidene}amino)tetrahydro-1H-1lambda~6~-thiophene-1,1-dione
4428-0061 Screening compound: 3-({(E)-1-[3-(3-bromo-4-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methylidene}amino)tetrahydro-1H-1lambda~6~-thiophene-1,1-dione alternative view

Chemical Structure Depiction of ChemDiv screening compound 4428-0061
3-({(E)-1-[3-(3-bromo-4-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methylidene}amino)tetrahydro-1H-1lambda~6~-thiophene-1,1-dione

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

4428-0061

Molecular Formula

C21H20BrN3O3S (C21 H20 BrN3 O3 S)

Compound Name

3-({(E)-1-[3-(3-bromo-4-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methylidene}amino)tetrahydro-1H-1lambda~6~-thiophene-1,1-dione

IUPAC name

3-[(E)-{[3-(3-bromo-4-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methylidene}amino]-1lambda6-thiolane-11-dione

SMILES

COc(ccc(-c(c(/C=N/C(CC1)CS1(=O)=O)c1)nn1-c1ccccc1)c1)c1Br

InChI

InChI=1S/C21H20BrN3O3S/c1-28-20-8-7-15(11-19(20)22)21-16(12-23-17-9-10-29(26,27)14-17)13-25(24-21)18-5-3-2-4-6-18/h2-8,11-13,17H,9-10,14H2,1H3/t17-/m0/s1

InChI Key

PBGUOGPNEYBMAX-KRWDZBQOSA-N

MDL Number (MFCD)

MFCD03462886

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

474.38

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

3.442

Distribution Coefficient, logD

3.434

Water Solubility, LogSw

-3.69

Polar Surface Area

60.113

Acid Dissociation Constant (pKa)

20.25

Base Dissociation Constant (pKb)

5.67

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

23.80

4428-0061 in Drug Discovery

Included in Screening Libraries

Covalent Inhibitors Library (7986 compounds)

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Structure:
  • Cyclic compounds
  • 3D
  • Fragments
Agro:
  • Agro

References: we are preparing a list of scientific research reports with 4428-0061 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4428-0061?
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What is the minimum amount of 4428-0061 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4428-0061
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4428-0061
  • 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 4428-0061 available by request