5648-3094 Screening compound: ethyl (5Z)-5-[(6-chloro-2H-1,3-benzodioxol-5-yl)methylidene]-4-oxo-2-(phenylamino)-4,5-dihydrothiophene-3-carboxylate

5648-3094 Screening compound: ethyl (5Z)-5-[(6-chloro-2H-1,3-benzodioxol-5-yl)methylidene]-4-oxo-2-(phenylamino)-4,5-dihydrothiophene-3-carboxylate
5648-3094 Screening compound: ethyl (5Z)-5-[(6-chloro-2H-1,3-benzodioxol-5-yl)methylidene]-4-oxo-2-(phenylamino)-4,5-dihydrothiophene-3-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 5648-3094
ethyl (5Z)-5-[(6-chloro-2H-1,3-benzodioxol-5-yl)methylidene]-4-oxo-2-(phenylamino)-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

5648-3094

Molecular Formula

C21H16ClNO5S (C21 H16 ClNO5 S)

Compound Name

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

IUPAC name

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

SMILES

CCOC(C(C1=O)=C(Nc2ccccc2)S/C1=C\c(cc1OCOc1c1)c1Cl)=O

InChI

InChI=1S/C21H16ClNO5S/c1-2-26-21(25)18-19(24)17(29-20(18)23-13-6-4-3-5-7-13)9-12-8-15-16(10-14(12)22)28-11-27-15/h3-10,23H,2,11H2,1H3

InChI Key

JQTSPVLWPOICJS-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03711732

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

429.88

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

5.261

Distribution Coefficient, logD

5.250

Water Solubility, LogSw

-5.78

Polar Surface Area

59.233

Acid Dissociation Constant (pKa)

8.97

Base Dissociation Constant (pKb)

-0.99

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

14.30

5648-3094 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 5648-3094 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5648-3094?
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What is the minimum amount of 5648-3094 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5648-3094
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5648-3094
  • 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 5648-3094 available by request