4923-3318 Screening compound: ethyl (5Z)-2-[(4-fluorophenyl)amino]-5-[(6-nitro-2H-1,3-benzodioxol-5-yl)methylidene]-4-oxo-4,5-dihydrothiophene-3-carboxylate

4923-3318 Screening compound: ethyl (5Z)-2-[(4-fluorophenyl)amino]-5-[(6-nitro-2H-1,3-benzodioxol-5-yl)methylidene]-4-oxo-4,5-dihydrothiophene-3-carboxylate
4923-3318 Screening compound: ethyl (5Z)-2-[(4-fluorophenyl)amino]-5-[(6-nitro-2H-1,3-benzodioxol-5-yl)methylidene]-4-oxo-4,5-dihydrothiophene-3-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 4923-3318
ethyl (5Z)-2-[(4-fluorophenyl)amino]-5-[(6-nitro-2H-1,3-benzodioxol-5-yl)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

4923-3318

Molecular Formula

C21H15FN2O7S (C21 H15 FN2 O7 S)

Compound Name

ethyl (5Z)-2-[(4-fluorophenyl)amino]-5-[(6-nitro-2H-1,3-benzodioxol-5-yl)methylidene]-4-oxo-4,5-dihydrothiophene-3-carboxylate

IUPAC name

ethyl (5Z)-2-[(4-fluorophenyl)amino]-5-[(6-nitro-2H-13-benzodioxol-5-yl)methylidene]-4-oxo-45-dihydrothiophene-3-carboxylate

SMILES

CCOC(C(C1=O)=C(Nc(cc2)ccc2F)S/C1=C\c(cc1OCOc1c1)c1[N+]([O-])=O)=O

InChI

InChI=1S/C21H15FN2O7S/c1-2-29-21(26)18-19(25)17(32-20(18)23-13-5-3-12(22)4-6-13)8-11-7-15-16(31-10-30-15)9-14(11)24(27)28/h3-9,23H,2,10H2,1H3

InChI Key

KRWUZEQPBFTIDJ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03712584

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

458.42

Hydrogen Bond Acceptors Count

12.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

4.761

Distribution Coefficient, logD

4.331

Water Solubility, LogSw

-4.57

Polar Surface Area

92.313

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 4923-3318 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4923-3318?
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What is the minimum amount of 4923-3318 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4923-3318
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4923-3318
  • 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 4923-3318 available by request