3533-0042 Screening compound: ethyl (5Z)-2-[(3-chlorophenyl)amino]-5-[(4-fluorophenyl)methylidene]-4-oxo-4,5-dihydrothiophene-3-carboxylate

3533-0042 Screening compound: ethyl (5Z)-2-[(3-chlorophenyl)amino]-5-[(4-fluorophenyl)methylidene]-4-oxo-4,5-dihydrothiophene-3-carboxylate
3533-0042 Screening compound: ethyl (5Z)-2-[(3-chlorophenyl)amino]-5-[(4-fluorophenyl)methylidene]-4-oxo-4,5-dihydrothiophene-3-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 3533-0042
ethyl (5Z)-2-[(3-chlorophenyl)amino]-5-[(4-fluorophenyl)methylidene]-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

3533-0042

Molecular Formula

C20H15ClFNO3S (C20 H15 ClFNO3 S)

Compound Name

ethyl (5Z)-2-[(3-chlorophenyl)amino]-5-[(4-fluorophenyl)methylidene]-4-oxo-4,5-dihydrothiophene-3-carboxylate

IUPAC name

ethyl (5Z)-2-[(3-chlorophenyl)amino]-5-[(4-fluorophenyl)methylidene]-4-oxo-45-dihydrothiophene-3-carboxylate

SMILES

CCOC(C(C1=O)=C(Nc2cccc(Cl)c2)S/C1=C\c(cc1)ccc1F)=O

InChI

InChI=1S/C20H15ClFNO3S/c1-2-26-20(25)17-18(24)16(10-12-6-8-14(22)9-7-12)27-19(17)23-15-5-3-4-13(21)11-15/h3-11,23H,2H2,1H3

InChI Key

IEGCXLOESCWFRN-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02109782

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

403.86

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

5.765

Distribution Coefficient, logD

5.282

Water Solubility, LogSw

-6.15

Polar Surface Area

42.117

Acid Dissociation Constant (pKa)

7.09

Base Dissociation Constant (pKb)

-2.10

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

10.00

References: we are preparing a list of scientific research reports with 3533-0042 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3533-0042?
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What is the minimum amount of 3533-0042 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3533-0042
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3533-0042
  • 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 3533-0042 available by request