D038-0996 Screening compound: methyl 2-{2-[5-(propan-2-yl)-1-benzofuran-3-yl]acetamido}-4H,5H,6H-cyclopenta[b]thiophene-3-carboxylate

D038-0996 Screening compound: methyl 2-{2-[5-(propan-2-yl)-1-benzofuran-3-yl]acetamido}-4H,5H,6H-cyclopenta[b]thiophene-3-carboxylate
D038-0996 Screening compound: methyl 2-{2-[5-(propan-2-yl)-1-benzofuran-3-yl]acetamido}-4H,5H,6H-cyclopenta[b]thiophene-3-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound D038-0996
methyl 2-{2-[5-(propan-2-yl)-1-benzofuran-3-yl]acetamido}-4H,5H,6H-cyclopenta[b]thiophene-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

D038-0996

Molecular Formula

C22H23NO4S (C22 H23 NO4 S)

Compound Name

methyl 2-{2-[5-(propan-2-yl)-1-benzofuran-3-yl]acetamido}-4H,5H,6H-cyclopenta[b]thiophene-3-carboxylate

IUPAC name

methyl 2-{2-[5-(propan-2-yl)-1-benzofuran-3-yl]acetamido}-4H5H6H-cyclopenta[b]thiophene-3-carboxylate

SMILES

CC(C)c(cc1)cc2c1occ2CC(Nc1c(C(OC)=O)c(CCC2)c2s1)=O

InChI

InChI=1S/C22H23NO4S/c1-12(2)13-7-8-17-16(9-13)14(11-27-17)10-19(24)23-21-20(22(25)26-3)15-5-4-6-18(15)28-21/h7-9,11-12H,4-6,10H2,1-3H3,(H,23,24)

InChI Key

MUVCDRMJPVZYIO-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD06649177

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

397.49

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

4.975

Distribution Coefficient, logD

2.318

Water Solubility, LogSw

-4.90

Polar Surface Area

53.931

Acid Dissociation Constant (pKa)

4.74

Base Dissociation Constant (pKb)

-4.36

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

36.40

D038-0996 in Drug Discovery

Included in Screening Libraries

Antiviral Annotated Library (21441 compounds)

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

Human Receptors Annotated Library (5376 compounds)

Human Transcription Factors Annotated Library (5098 compounds)

Selective Target Activity Profiling Library (14702 compounds)

Targeted Diversity Library (40567 compounds)

Therapeutical Diversity Annotated Library (7563 compounds)

Adenosine Receptors Targeted Library (19896 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Digestive system
  • Respiratory tract
  • Nervous system
  • Eye
  • Cardiovascular
Targets:
  • GPCR
Mechanism of action:
  • Receptor's ligands

References: we are preparing a list of scientific research reports with D038-0996 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D038-0996?
Check Price and Availability of D038-0996, 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 D038-0996 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D038-0996
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D038-0996
  • 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 D038-0996 available by request