5055-3945 Screening compound: 2-[2-(4-chlorophenyl)-3-(furan-2-yl)-4,6-dioxo-hexahydro-2H-pyrrolo[3,4-d][1,2]oxazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile

5055-3945 Screening compound: 2-[2-(4-chlorophenyl)-3-(furan-2-yl)-4,6-dioxo-hexahydro-2H-pyrrolo[3,4-d][1,2]oxazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
5055-3945 Screening compound: 2-[2-(4-chlorophenyl)-3-(furan-2-yl)-4,6-dioxo-hexahydro-2H-pyrrolo[3,4-d][1,2]oxazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile alternative view

Chemical Structure Depiction of ChemDiv screening compound 5055-3945
2-[2-(4-chlorophenyl)-3-(furan-2-yl)-4,6-dioxo-hexahydro-2H-pyrrolo[3,4-d][1,2]oxazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile

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

5055-3945

Molecular Formula

C24H18ClN3O4S (C24 H18 ClN3 O4 S)

Compound Name

2-[2-(4-chlorophenyl)-3-(furan-2-yl)-4,6-dioxo-hexahydro-2H-pyrrolo[3,4-d][1,2]oxazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile

IUPAC name

2-[2-(4-chlorophenyl)-3-(furan-2-yl)-46-dioxo-hexahydro-2H-pyrrolo[34-d][12]oxazol-5-yl]-4567-tetrahydro-1-benzothiophene-3-carbonitrile

SMILES

N#Cc1c(N(C(C(C2c3ccco3)C3ON2c(cc2)ccc2Cl)=O)C3=O)sc2c1CCCC2

InChI

InChI=1S/C24H18ClN3O4S/c25-13-7-9-14(10-8-13)28-20(17-5-3-11-31-17)19-21(32-28)23(30)27(22(19)29)24-16(12-26)15-4-1-2-6-18(15)33-24/h3,5,7-11,19-21H,1-2,4,6H2

InChI Key

PEKOAXRGSBGSSR-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02971171

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

479.94

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

4.030

Distribution Coefficient, logD

4.030

Water Solubility, LogSw

-4.96

Polar Surface Area

70.258

Acid Dissociation Constant (pKa)

13.98

Base Dissociation Constant (pKb)

-3.33

Number of Chiral Centers

3.00

Percent sp3 carbon bonding

29.20

5055-3945 in Drug Discovery

Included in Screening Libraries

GPCR Targeted Library (31838 compounds)

MDM2-p53 interaction inhibitors Library (21687 compounds)

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Musculoskeletal
  • Respiratory tract
  • Nervous system
  • Congenital
  • Skin
  • Metabolic
  • Endocrine
  • Cancer
Targets:
  • GPCR
Mechanism of action:
  • Receptor's ligands
  • PPI modulators
Agro:
  • Agro

References: we are preparing a list of scientific research reports with 5055-3945 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5055-3945?
Check Price and Availability of 5055-3945, 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 5055-3945 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5055-3945
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5055-3945
  • 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 5055-3945 available by request