5080-4292 Screening compound: methyl (4Z)-2-methyl-5-oxo-4-[(thiophen-2-yl)methylidene]-4,5-dihydro-1H-pyrrole-3-carboxylate

5080-4292 Screening compound: methyl (4Z)-2-methyl-5-oxo-4-[(thiophen-2-yl)methylidene]-4,5-dihydro-1H-pyrrole-3-carboxylate
5080-4292 Screening compound: methyl (4Z)-2-methyl-5-oxo-4-[(thiophen-2-yl)methylidene]-4,5-dihydro-1H-pyrrole-3-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 5080-4292
methyl (4Z)-2-methyl-5-oxo-4-[(thiophen-2-yl)methylidene]-4,5-dihydro-1H-pyrrole-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

5080-4292

Molecular Formula

C12H11NO3S (C12 H11 NO3 S)

Compound Name

methyl (4Z)-2-methyl-5-oxo-4-[(thiophen-2-yl)methylidene]-4,5-dihydro-1H-pyrrole-3-carboxylate

IUPAC name

methyl (4Z)-2-methyl-5-oxo-4-[(thiophen-2-yl)methylidene]-45-dihydro-1H-pyrrole-3-carboxylate

SMILES

CC(NC1=O)=C(C(OC)=O)/C1=C/c1cccs1

InChI

InChI=1S/C12H11NO3S/c1-7-10(12(15)16-2)9(11(14)13-7)6-8-4-3-5-17-8/h3-6H,1-2H3,(H,13,14)

InChI Key

FFJAASKBPYGJIM-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02222747

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

249.29

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

1.592

Distribution Coefficient, logD

1.286

Water Solubility, LogSw

-2.19

Polar Surface Area

47.054

Acid Dissociation Constant (pKa)

7.39

Base Dissociation Constant (pKb)

0.22

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

16.70

5080-4292 in Drug Discovery

Included in Screening Libraries

Antiviral Annotated Library (21441 compounds)

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

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 5080-4292 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5080-4292?
Check Price and Availability of 5080-4292, 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 5080-4292 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5080-4292
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5080-4292
  • 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 5080-4292 available by request