5648-3129 Screening compound: 2-(4-{[(2Z)-4-(ethoxycarbonyl)-5-(4-methylbenzamido)-3-oxo-2,3-dihydrothiophen-2-ylidene]methyl}phenoxy)acetic acid

5648-3129 Screening compound: 2-(4-{[(2Z)-4-(ethoxycarbonyl)-5-(4-methylbenzamido)-3-oxo-2,3-dihydrothiophen-2-ylidene]methyl}phenoxy)acetic acid
5648-3129 Screening compound: 2-(4-{[(2Z)-4-(ethoxycarbonyl)-5-(4-methylbenzamido)-3-oxo-2,3-dihydrothiophen-2-ylidene]methyl}phenoxy)acetic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound 5648-3129
2-(4-{[(2Z)-4-(ethoxycarbonyl)-5-(4-methylbenzamido)-3-oxo-2,3-dihydrothiophen-2-ylidene]methyl}phenoxy)acetic acid

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

5648-3129

Molecular Formula

C24H21NO7S (C24 H21 NO7 S)

Compound Name

2-(4-{[(2Z)-4-(ethoxycarbonyl)-5-(4-methylbenzamido)-3-oxo-2,3-dihydrothiophen-2-ylidene]methyl}phenoxy)acetic acid

IUPAC name

2-(4-{[(2Z)-4-(ethoxycarbonyl)-5-(4-methylbenzamido)-3-oxo-23-dihydrothiophen-2-ylidene]methyl}phenoxy)acetic acid

SMILES

CCOC(C(C1=O)=C(NC(c2ccc(C)cc2)=O)S/C1=C\c(cc1)ccc1OCC(O)=O)=O

InChI

InChI=1S/C24H21NO7S/c1-3-31-24(30)20-21(28)18(12-15-6-10-17(11-7-15)32-13-19(26)27)33-23(20)25-22(29)16-8-4-14(2)5-9-16/h4-12H,3,13H2,1-2H3,(H,25,29)(H,26,27)

InChI Key

XWRRRDVHIVTLDJ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03711181

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

467.5

Hydrogen Bond Acceptors Count

12.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

3.975

Distribution Coefficient, logD

-0.262

Water Solubility, LogSw

-3.96

Polar Surface Area

92.179

Acid Dissociation Constant (pKa)

3.16

Base Dissociation Constant (pKb)

-7.28

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

16.70

References: we are preparing a list of scientific research reports with 5648-3129 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5648-3129?
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What is the minimum amount of 5648-3129 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5648-3129
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5648-3129
  • 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 5648-3129 available by request