3096-0069 Screening compound: ethyl (5Z)-2-[(4-fluorophenyl)amino]-5-[(4-methoxyphenyl)methylidene]-4-oxo-4,5-dihydrothiophene-3-carboxylate

3096-0069 Screening compound: ethyl (5Z)-2-[(4-fluorophenyl)amino]-5-[(4-methoxyphenyl)methylidene]-4-oxo-4,5-dihydrothiophene-3-carboxylate
3096-0069 Screening compound: ethyl (5Z)-2-[(4-fluorophenyl)amino]-5-[(4-methoxyphenyl)methylidene]-4-oxo-4,5-dihydrothiophene-3-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 3096-0069
ethyl (5Z)-2-[(4-fluorophenyl)amino]-5-[(4-methoxyphenyl)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

3096-0069

Molecular Formula

C21H18FNO4S (C21 H18 FNO4 S)

Compound Name

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

IUPAC name

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

SMILES

CCOC(C(C1=O)=C(Nc(cc2)ccc2F)S/C1=C\c(cc1)ccc1OC)=O

InChI

InChI=1S/C21H18FNO4S/c1-3-27-21(25)18-19(24)17(12-13-4-10-16(26-2)11-5-13)28-20(18)23-15-8-6-14(22)7-9-15/h4-12,23H,3H2,1-2H3

InChI Key

DYQLQTMMVDHXKV-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD08673529

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

399.44

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

4.994

Distribution Coefficient, logD

4.564

Water Solubility, LogSw

-4.55

Polar Surface Area

49.661

Acid Dissociation Constant (pKa)

7.17

Base Dissociation Constant (pKb)

-1.73

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

14.30

References: we are preparing a list of scientific research reports with 3096-0069 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3096-0069?
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What is the minimum amount of 3096-0069 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3096-0069
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3096-0069
  • 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 3096-0069 available by request