D038-0612 Screening compound: N~1~-(1,1-dioxotetrahydro-1H-1lambda~6~-thiophen-3-yl)-2-(5-ethyl-1-benzofuran-3-yl)-N~1~-(4-propoxybenzyl)acetamide

D038-0612 Screening compound: N~1~-(1,1-dioxotetrahydro-1H-1lambda~6~-thiophen-3-yl)-2-(5-ethyl-1-benzofuran-3-yl)-N~1~-(4-propoxybenzyl)acetamide
D038-0612 Screening compound: N~1~-(1,1-dioxotetrahydro-1H-1lambda~6~-thiophen-3-yl)-2-(5-ethyl-1-benzofuran-3-yl)-N~1~-(4-propoxybenzyl)acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound D038-0612
N~1~-(1,1-dioxotetrahydro-1H-1lambda~6~-thiophen-3-yl)-2-(5-ethyl-1-benzofuran-3-yl)-N~1~-(4-propoxybenzyl)acetamide

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

D038-0612

Molecular Formula

C26H31NO5S (C26 H31 NO5 S)

Compound Name

N~1~-(1,1-dioxotetrahydro-1H-1lambda~6~-thiophen-3-yl)-2-(5-ethyl-1-benzofuran-3-yl)-N~1~-(4-propoxybenzyl)acetamide

IUPAC name

N-(11-dioxo-1lambda6-thiolan-3-yl)-2-(5-ethyl-1-benzofuran-3-yl)-N-[(4-propoxyphenyl)methyl]acetamide

SMILES

CCCOc1ccc(CN(C(CC2)CS2(=O)=O)C(Cc2coc3c2cc(CC)cc3)=O)cc1

InChI

InChI=1S/C26H31NO5S/c1-3-12-31-23-8-5-20(6-9-23)16-27(22-11-13-33(29,30)18-22)26(28)15-21-17-32-25-10-7-19(4-2)14-24(21)25/h5-10,14,17,22H,3-4,11-13,15-16,18H2,1-2H3/t22-/m1/s1

InChI Key

NZOXVIPJHQLRAP-JOCHJYFZSA-N

MDL Number (MFCD)

MFCD07425947

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

469.6

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

4.149

Distribution Coefficient, logD

4.149

Water Solubility, LogSw

-4.11

Polar Surface Area

60.310

Acid Dissociation Constant (pKa)

18.49

Base Dissociation Constant (pKb)

-4.84

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

42.30

D038-0612 in Drug Discovery

Included in Screening Libraries

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

Lipid Metabolism Library (9174 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cardiovascular
  • Metabolic

References: we are preparing a list of scientific research reports with D038-0612 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D038-0612?
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What is the minimum amount of D038-0612 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D038-0612
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D038-0612
  • 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 D038-0612 available by request