4331-0386 Screening compound: 3-{[(4Z)-1-[4-(ethoxycarbonyl)phenyl]-3,5-dioxopyrazolidin-4-ylidene]methyl}phenyl thiophene-2-carboxylate

4331-0386 Screening compound: 3-{[(4Z)-1-[4-(ethoxycarbonyl)phenyl]-3,5-dioxopyrazolidin-4-ylidene]methyl}phenyl thiophene-2-carboxylate
4331-0386 Screening compound: 3-{[(4Z)-1-[4-(ethoxycarbonyl)phenyl]-3,5-dioxopyrazolidin-4-ylidene]methyl}phenyl thiophene-2-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 4331-0386
3-{[(4Z)-1-[4-(ethoxycarbonyl)phenyl]-3,5-dioxopyrazolidin-4-ylidene]methyl}phenyl thiophene-2-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

4331-0386

Molecular Formula

C24H18N2O6S (C24 H18 N2 O6 S)

Compound Name

3-{[(4Z)-1-[4-(ethoxycarbonyl)phenyl]-3,5-dioxopyrazolidin-4-ylidene]methyl}phenyl thiophene-2-carboxylate

IUPAC name

3-{[(4Z)-1-[4-(ethoxycarbonyl)phenyl]-35-dioxopyrazolidin-4-ylidene]methyl}phenyl thiophene-2-carboxylate

SMILES

CCOC(c(cc1)ccc1N(C(/C1=C\c2cccc(OC(c3cccs3)=O)c2)=O)NC1=O)=O

InChI

InChI=1S/C24H18N2O6S/c1-2-31-23(29)16-8-10-17(11-9-16)26-22(28)19(21(27)25-26)14-15-5-3-6-18(13-15)32-24(30)20-7-4-12-33-20/h3-14H,2H2,1H3,(H,25,27)

InChI Key

SWAFQXJUTFNVOU-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03079342

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

462.48

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

4.002

Distribution Coefficient, logD

3.919

Water Solubility, LogSw

-4.18

Polar Surface Area

84.910

Acid Dissociation Constant (pKa)

8.08

Base Dissociation Constant (pKb)

-1.10

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

8.30

4331-0386 in Drug Discovery

Included in Screening Libraries

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 4331-0386 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4331-0386?
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What is the minimum amount of 4331-0386 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4331-0386
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4331-0386
  • 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 4331-0386 available by request