C614-0289 Screening compound: ethyl 5-{[5-amino-3-(3,4,5-triethoxyphenyl)-1H-pyrazol-1-yl]sulfonyl}-3-methyl-1-benzofuran-2-carboxylate

C614-0289 Screening compound: ethyl 5-{[5-amino-3-(3,4,5-triethoxyphenyl)-1H-pyrazol-1-yl]sulfonyl}-3-methyl-1-benzofuran-2-carboxylate
C614-0289 Screening compound: ethyl 5-{[5-amino-3-(3,4,5-triethoxyphenyl)-1H-pyrazol-1-yl]sulfonyl}-3-methyl-1-benzofuran-2-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound C614-0289
ethyl 5-{[5-amino-3-(3,4,5-triethoxyphenyl)-1H-pyrazol-1-yl]sulfonyl}-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

C614-0289

Molecular Formula

C27H31N3O8S (C27 H31 N3 O8 S)

Compound Name

ethyl 5-{[5-amino-3-(3,4,5-triethoxyphenyl)-1H-pyrazol-1-yl]sulfonyl}-3-methyl-1-benzofuran-2-carboxylate

IUPAC name

ethyl 5-{[5-amino-3-(345-triethoxyphenyl)-1H-pyrazol-1-yl]sulfonyl}-3-methyl-1-benzofuran-2-carboxylate

SMILES

CCOC(c1c(C)c(cc(cc2)S(n(c(N)c3)nc3-c(cc3OCC)cc(OCC)c3OCC)(=O)=O)c2o1)=O

InChI

InChI=1S/C27H31N3O8S/c1-6-34-22-12-17(13-23(35-7-2)26(22)36-8-3)20-15-24(28)30(29-20)39(32,33)18-10-11-21-19(14-18)16(5)25(38-21)27(31)37-9-4/h10-15H,6-9,28H2,1-5H3

InChI Key

HDYHQIXOPPQYQB-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14776121

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

557.62

Hydrogen Bond Acceptors Count

12.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

12.00

Number of Nitrogen and Oxygen Atoms

11

Partition Coefficient, logP

4.677

Distribution Coefficient, logD

4.677

Water Solubility, LogSw

-4.50

Polar Surface Area

111.192

Acid Dissociation Constant (pKa)

21.31

Base Dissociation Constant (pKb)

-4.84

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

33.30

C614-0289 in Drug Discovery

Included in Screening Libraries

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

Human GPCR Annotated Library (5539 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with C614-0289 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C614-0289?
Check Price and Availability of C614-0289, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of C614-0289 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C614-0289
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C614-0289
  • 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 C614-0289 available by request