8012-9790 Screening compound: 1-[3-(4-fluorophenoxy)-5-nitrophenyl]tetrahydro-5lambda~6~-thieno[3,4-b]pyrrole-2,5,5(1H,3H)-trione

8012-9790 Screening compound: 1-[3-(4-fluorophenoxy)-5-nitrophenyl]tetrahydro-5lambda~6~-thieno[3,4-b]pyrrole-2,5,5(1H,3H)-trione
8012-9790 Screening compound: 1-[3-(4-fluorophenoxy)-5-nitrophenyl]tetrahydro-5lambda~6~-thieno[3,4-b]pyrrole-2,5,5(1H,3H)-trione alternative view

Chemical Structure Depiction of ChemDiv screening compound 8012-9790
1-[3-(4-fluorophenoxy)-5-nitrophenyl]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

8012-9790

Molecular Formula

C18H15FN2O6S (C18 H15 FN2 O6 S)

Compound Name

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

IUPAC name

1-[3-(4-fluorophenoxy)-5-nitrophenyl]-hexahydro-1H-5lambda6-thieno[34-b]pyrrole-255-trione

SMILES

[O-][N+](c1cc(N(C(C2)C(C3)CS2(=O)=O)C3=O)cc(Oc(cc2)ccc2F)c1)=O

InChI

InChI=1S/C18H15FN2O6S/c19-12-1-3-15(4-2-12)27-16-7-13(6-14(8-16)21(23)24)20-17-10-28(25,26)9-11(17)5-18(20)22/h1-4,6-8,11,17H,5,9-10H2

InChI Key

XWVBLRRMMCHTJB-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03408093

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

406.39

Hydrogen Bond Acceptors Count

11.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

2.289

Distribution Coefficient, logD

2.289

Water Solubility, LogSw

-3.00

Polar Surface Area

84.485

Acid Dissociation Constant (pKa)

14.32

Base Dissociation Constant (pKb)

-10.84

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

27.78

8012-9790 in Drug Discovery

Included in Screening Libraries

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

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

MDM2-p53 interaction inhibitors Library (21687 compounds)

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
Mechanism of action:
  • PPI modulators
Agro:
  • Agro

References: we are preparing a list of scientific research reports with 8012-9790 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8012-9790?
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What is the minimum amount of 8012-9790 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8012-9790
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8012-9790
  • 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 8012-9790 available by request