3585-0220 Screening compound: ethyl (5Z)-5-[(3-hydroxyphenyl)methylidene]-2-[(4-nitrophenyl)amino]-4-oxo-4,5-dihydrothiophene-3-carboxylate

3585-0220 Screening compound: ethyl (5Z)-5-[(3-hydroxyphenyl)methylidene]-2-[(4-nitrophenyl)amino]-4-oxo-4,5-dihydrothiophene-3-carboxylate
3585-0220 Screening compound: ethyl (5Z)-5-[(3-hydroxyphenyl)methylidene]-2-[(4-nitrophenyl)amino]-4-oxo-4,5-dihydrothiophene-3-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 3585-0220
ethyl (5Z)-5-[(3-hydroxyphenyl)methylidene]-2-[(4-nitrophenyl)amino]-4-oxo-4,5-dihydrothiophene-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

3585-0220

Molecular Formula

C20H16N2O6S (C20 H16 N2 O6 S)

Compound Name

ethyl (5Z)-5-[(3-hydroxyphenyl)methylidene]-2-[(4-nitrophenyl)amino]-4-oxo-4,5-dihydrothiophene-3-carboxylate

IUPAC name

ethyl (5Z)-5-[(3-hydroxyphenyl)methylidene]-2-[(4-nitrophenyl)amino]-4-oxo-45-dihydrothiophene-3-carboxylate

SMILES

CCOC(C(C1=O)=C(Nc(cc2)ccc2[N+]([O-])=O)S/C1=C\c1cc(O)ccc1)=O

InChI

InChI=1S/C20H16N2O6S/c1-2-28-20(25)17-18(24)16(11-12-4-3-5-15(23)10-12)29-19(17)21-13-6-8-14(9-7-13)22(26)27/h3-11,21,23H,2H2,1H3

InChI Key

KHULRQCVCGHDIG-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02215017

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

412.42

Hydrogen Bond Acceptors Count

11.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

4.407

Distribution Coefficient, logD

3.026

Water Solubility, LogSw

-4.04

Polar Surface Area

93.116

Acid Dissociation Constant (pKa)

6.04

Base Dissociation Constant (pKb)

-4.22

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

10.00

3585-0220 in Drug Discovery

Included in Screening Libraries

Carbonic Anhydrase II Library (4939 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 3585-0220 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3585-0220?
Check Price and Availability of 3585-0220, 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 3585-0220 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3585-0220
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3585-0220
  • 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 3585-0220 available by request