5591-1668 Screening compound: ethyl 5-[N-(4-ethylbenzenesulfonyl)butanamido]-2-phenyl-1-benzofuran-3-carboxylate

5591-1668 Screening compound: ethyl 5-[N-(4-ethylbenzenesulfonyl)butanamido]-2-phenyl-1-benzofuran-3-carboxylate
5591-1668 Screening compound: ethyl 5-[N-(4-ethylbenzenesulfonyl)butanamido]-2-phenyl-1-benzofuran-3-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 5591-1668
ethyl 5-[N-(4-ethylbenzenesulfonyl)butanamido]-2-phenyl-1-benzofuran-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

5591-1668

Molecular Formula

C29H29NO6S (C29 H29 NO6 S)

Compound Name

ethyl 5-[N-(4-ethylbenzenesulfonyl)butanamido]-2-phenyl-1-benzofuran-3-carboxylate

IUPAC name

ethyl 5-[N-(4-ethylbenzenesulfonyl)butanamido]-2-phenyl-1-benzofuran-3-carboxylate

SMILES

CCCC(N(c(cc1)cc2c1oc(-c1ccccc1)c2C(OCC)=O)S(c1ccc(CC)cc1)(=O)=O)=O

InChI

InChI=1S/C29H29NO6S/c1-4-10-26(31)30(37(33,34)23-16-13-20(5-2)14-17-23)22-15-18-25-24(19-22)27(29(32)35-6-3)28(36-25)21-11-8-7-9-12-21/h7-9,11-19H,4-6,10H2,1-3H3

InChI Key

MPAYKGGFMHHMIT-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02345998

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

519.62

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

11.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

7.014

Distribution Coefficient, logD

7.014

Water Solubility, LogSw

-5.77

Polar Surface Area

74.298

Acid Dissociation Constant (pKa)

20.98

Base Dissociation Constant (pKb)

-13.94

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

24.10

5591-1668 in Drug Discovery

Included in Screening Libraries

ACE2 Library (3043 compounds)

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

CORONAVIRUS Library (20774 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system
  • Antiviral
  • Infections
  • Immune system

References: we are preparing a list of scientific research reports with 5591-1668 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5591-1668?
Check Price and Availability of 5591-1668, 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 5591-1668 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5591-1668
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5591-1668
  • 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 5591-1668 available by request