5648-3102 Screening compound: ethyl (5Z)-5-[(6-methoxy-2H-1,3-benzodioxol-5-yl)methylidene]-2-(4-methylbenzamido)-4-oxo-4,5-dihydrothiophene-3-carboxylate

5648-3102 Screening compound: ethyl (5Z)-5-[(6-methoxy-2H-1,3-benzodioxol-5-yl)methylidene]-2-(4-methylbenzamido)-4-oxo-4,5-dihydrothiophene-3-carboxylate
5648-3102 Screening compound: ethyl (5Z)-5-[(6-methoxy-2H-1,3-benzodioxol-5-yl)methylidene]-2-(4-methylbenzamido)-4-oxo-4,5-dihydrothiophene-3-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 5648-3102
ethyl (5Z)-5-[(6-methoxy-2H-1,3-benzodioxol-5-yl)methylidene]-2-(4-methylbenzamido)-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

5648-3102

Molecular Formula

C24H21NO7S (C24 H21 NO7 S)

Compound Name

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

IUPAC name

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

SMILES

CCOC(C(C1=O)=C(NC(c2ccc(C)cc2)=O)S/C1=C\c(cc1OCOc1c1)c1OC)=O

InChI

InChI=1S/C24H21NO7S/c1-4-30-24(28)20-21(26)19(10-15-9-17-18(32-12-31-17)11-16(15)29-3)33-23(20)25-22(27)14-7-5-13(2)6-8-14/h5-11H,4,12H2,1-3H3,(H,25,27)

InChI Key

CWTJRBPLYILACB-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03269555

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

467.5

Hydrogen Bond Acceptors Count

11.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

4.506

Distribution Coefficient, logD

1.550

Water Solubility, LogSw

-4.26

Polar Surface Area

81.042

Acid Dissociation Constant (pKa)

4.44

Base Dissociation Constant (pKb)

-7.28

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

20.80

5648-3102 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 5648-3102 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5648-3102?
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What is the minimum amount of 5648-3102 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5648-3102
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5648-3102
  • 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 5648-3102 available by request