D037-0589 Screening compound: 7-(4-ethoxyphenyl)-2-oxo-2H-1,3-benzoxathiol-5-yl 5-fluoro-3-methyl-1-benzofuran-2-carboxylate

D037-0589 Screening compound: 7-(4-ethoxyphenyl)-2-oxo-2H-1,3-benzoxathiol-5-yl 5-fluoro-3-methyl-1-benzofuran-2-carboxylate
D037-0589 Screening compound: 7-(4-ethoxyphenyl)-2-oxo-2H-1,3-benzoxathiol-5-yl 5-fluoro-3-methyl-1-benzofuran-2-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound D037-0589
7-(4-ethoxyphenyl)-2-oxo-2H-1,3-benzoxathiol-5-yl 5-fluoro-3-methyl-1-benzofuran-2-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

D037-0589

Molecular Formula

C25H17FO6S (C25 H17 FO6 S)

Compound Name

7-(4-ethoxyphenyl)-2-oxo-2H-1,3-benzoxathiol-5-yl 5-fluoro-3-methyl-1-benzofuran-2-carboxylate

IUPAC name

7-(4-ethoxyphenyl)-2-oxo-2H-13-benzoxathiol-5-yl 5-fluoro-3-methyl-1-benzofuran-2-carboxylate

SMILES

CCOc(cc1)ccc1-c1cc(OC(c2c(C)c(cc(cc3)F)c3o2)=O)cc(S2)c1OC2=O

InChI

InChI=1S/C25H17FO6S/c1-3-29-16-7-4-14(5-8-16)19-11-17(12-21-23(19)32-25(28)33-21)30-24(27)22-13(2)18-10-15(26)6-9-20(18)31-22/h4-12H,3H2,1-2H3

InChI Key

AVZANWJIJJNXFR-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD06646687

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

464.47

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

6.407

Distribution Coefficient, logD

6.407

Water Solubility, LogSw

-5.81

Polar Surface Area

57.751

Acid Dissociation Constant (pKa)

27.55

Base Dissociation Constant (pKb)

0.00

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

12.00

D037-0589 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 D037-0589 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D037-0589?
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What is the minimum amount of D037-0589 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D037-0589
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D037-0589
  • 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 D037-0589 available by request