8012-7231 Screening compound: 1-(4-phenoxyphenyl)tetrahydro-5lambda~6~-thieno[3,4-b]pyrrole-2,5,5(1H,3H)-trione

8012-7231 Screening compound: 1-(4-phenoxyphenyl)tetrahydro-5lambda~6~-thieno[3,4-b]pyrrole-2,5,5(1H,3H)-trione
8012-7231 Screening compound: 1-(4-phenoxyphenyl)tetrahydro-5lambda~6~-thieno[3,4-b]pyrrole-2,5,5(1H,3H)-trione alternative view

Chemical Structure Depiction of ChemDiv screening compound 8012-7231
1-(4-phenoxyphenyl)tetrahydro-5lambda~6~-thieno[3,4-b]pyrrole-2,5,5(1H,3H)-trione

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

8012-7231

Molecular Formula

C18H17NO4S (C18 H17 NO4 S)

Compound Name

1-(4-phenoxyphenyl)tetrahydro-5lambda~6~-thieno[3,4-b]pyrrole-2,5,5(1H,3H)-trione

IUPAC name

1-(4-phenoxyphenyl)-hexahydro-1H-5lambda6-thieno[34-b]pyrrole-255-trione

SMILES

O=C(CC(C1)C2CS1(=O)=O)N2c(cc1)ccc1Oc1ccccc1

InChI

InChI=1S/C18H17NO4S/c20-18-10-13-11-24(21,22)12-17(13)19(18)14-6-8-16(9-7-14)23-15-4-2-1-3-5-15/h1-9,13,17H,10-12H2

InChI Key

GDLCPBKSWGLXRT-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03034987

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

343.4

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

2.076

Distribution Coefficient, logD

2.076

Water Solubility, LogSw

-2.64

Polar Surface Area

51.104

Acid Dissociation Constant (pKa)

14.32

Base Dissociation Constant (pKb)

-6.68

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

27.80

8012-7231 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

3D-Pharmacophore Based Diversity Library (49813 compounds)

GPCR Targeted Library (31838 compounds)

RAR (Nuclear receptors) Ligands Library (6524 compounds)

Selective Target Activity Profiling Library (14702 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

MDM2-p53 interaction inhibitors Library (21687 compounds)

Target Identification, Phenotypic Screening library (TIPS) (27612 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D
Therapeutical areas:
  • Musculoskeletal
  • Respiratory tract
  • Nervous system
  • Congenital
  • Skin
  • Metabolic
  • Endocrine
  • Cancer
  • Respiratory tract
  • Eye
  • Male
  • Female
  • Hemic and lymphatic
  • Congenital
  • Skin
  • Endocrine
  • Immune system
  • Cancer
Targets:
  • GPCR
  • Nuclear receptors
Mechanism of action:
  • Receptor's ligands
  • Receptor's ligands
  • PPI modulators

References: we are preparing a list of scientific research reports with 8012-7231 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8012-7231?
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What is the minimum amount of 8012-7231 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8012-7231
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8012-7231
  • 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 8012-7231 available by request