5648-3137 Screening compound: ethyl (5Z)-5-[(5-bromo-2-hydroxyphenyl)methylidene]-2-(4-methylbenzamido)-4-oxo-4,5-dihydrothiophene-3-carboxylate

5648-3137 Screening compound: ethyl (5Z)-5-[(5-bromo-2-hydroxyphenyl)methylidene]-2-(4-methylbenzamido)-4-oxo-4,5-dihydrothiophene-3-carboxylate
5648-3137 Screening compound: ethyl (5Z)-5-[(5-bromo-2-hydroxyphenyl)methylidene]-2-(4-methylbenzamido)-4-oxo-4,5-dihydrothiophene-3-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 5648-3137
ethyl (5Z)-5-[(5-bromo-2-hydroxyphenyl)methylidene]-2-(4-methylbenzamido)-4-oxo-4,5-dihydrothiophene-3-carboxylate

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

5648-3137

Molecular Formula

C22H18BrNO5S (C22 H18 BrNO5 S)

Compound Name

ethyl (5Z)-5-[(5-bromo-2-hydroxyphenyl)methylidene]-2-(4-methylbenzamido)-4-oxo-4,5-dihydrothiophene-3-carboxylate

IUPAC name

ethyl (5Z)-5-[(5-bromo-2-hydroxyphenyl)methylidene]-2-(4-methylbenzamido)-4-oxo-45-dihydrothiophene-3-carboxylate

SMILES

CCOC(C(C1=O)=C(NC(c2ccc(C)cc2)=O)S/C1=C\c(cc(cc1)Br)c1O)=O

InChI

InChI=1S/C22H18BrNO5S/c1-3-29-22(28)18-19(26)17(11-14-10-15(23)8-9-16(14)25)30-21(18)24-20(27)13-6-4-12(2)5-7-13/h4-11,25H,3H2,1-2H3,(H,24,27)

InChI Key

DFAHSKJYZSRLEC-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03712429

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

488.36

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

5.284

Distribution Coefficient, logD

2.328

Water Solubility, LogSw

-4.95

Polar Surface Area

72.844

Acid Dissociation Constant (pKa)

4.44

Base Dissociation Constant (pKb)

-7.28

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

13.60

References: we are preparing a list of scientific research reports with 5648-3137 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5648-3137?
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What is the minimum amount of 5648-3137 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5648-3137
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5648-3137
  • 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 5648-3137 available by request