8003-7119 Screening compound: ethyl 2-[(E)-[(4-hydroxy-3-methoxyphenyl)methylidene]amino]-4-phenylthiophene-3-carboxylate

8003-7119 Screening compound: ethyl 2-[(E)-[(4-hydroxy-3-methoxyphenyl)methylidene]amino]-4-phenylthiophene-3-carboxylate
8003-7119 Screening compound: ethyl 2-[(E)-[(4-hydroxy-3-methoxyphenyl)methylidene]amino]-4-phenylthiophene-3-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 8003-7119
ethyl 2-[(E)-[(4-hydroxy-3-methoxyphenyl)methylidene]amino]-4-phenylthiophene-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

8003-7119

Molecular Formula

C21H19NO4S (C21 H19 NO4 S)

Compound Name

ethyl 2-[(E)-[(4-hydroxy-3-methoxyphenyl)methylidene]amino]-4-phenylthiophene-3-carboxylate

IUPAC name

ethyl 2-[(E)-[(4-hydroxy-3-methoxyphenyl)methylidene]amino]-4-phenylthiophene-3-carboxylate

SMILES

CCOC(c1c(/N=C/c(cc2)cc(OC)c2O)scc1-c1ccccc1)=O

InChI

InChI=1S/C21H19NO4S/c1-3-26-21(24)19-16(15-7-5-4-6-8-15)13-27-20(19)22-12-14-9-10-17(23)18(11-14)25-2/h4-13,23H,3H2,1-2H3

InChI Key

NPUKQWUERDVVRX-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD00744829

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

381.45

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

4.329

Distribution Coefficient, logD

4.326

Water Solubility, LogSw

-4.14

Polar Surface Area

52.821

Acid Dissociation Constant (pKa)

9.56

Base Dissociation Constant (pKb)

0.97

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

14.30

8003-7119 in Drug Discovery

Included in Screening Libraries

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

Carbonic Anhydrase II Library (4939 compounds)

Covalent Inhibitors Library (7986 compounds)

Included in 1.7M Stock Database

Structure:
  • Cyclic compounds
  • 3D
  • Fragments

References: we are preparing a list of scientific research reports with 8003-7119 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8003-7119?
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What is the minimum amount of 8003-7119 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8003-7119
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8003-7119
  • 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 8003-7119 available by request