4767-1312 Screening compound: ethyl (5Z)-2-[(4-ethoxyphenyl)amino]-5-{[5-(4-fluorophenyl)furan-2-yl]methylidene}-4-oxo-4,5-dihydrothiophene-3-carboxylate

4767-1312 Screening compound: ethyl (5Z)-2-[(4-ethoxyphenyl)amino]-5-{[5-(4-fluorophenyl)furan-2-yl]methylidene}-4-oxo-4,5-dihydrothiophene-3-carboxylate
4767-1312 Screening compound: ethyl (5Z)-2-[(4-ethoxyphenyl)amino]-5-{[5-(4-fluorophenyl)furan-2-yl]methylidene}-4-oxo-4,5-dihydrothiophene-3-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 4767-1312
ethyl (5Z)-2-[(4-ethoxyphenyl)amino]-5-{[5-(4-fluorophenyl)furan-2-yl]methylidene}-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

4767-1312

Molecular Formula

C26H22FNO5S (C26 H22 FNO5 S)

Compound Name

ethyl (5Z)-2-[(4-ethoxyphenyl)amino]-5-{[5-(4-fluorophenyl)furan-2-yl]methylidene}-4-oxo-4,5-dihydrothiophene-3-carboxylate

IUPAC name

ethyl (5Z)-2-[(4-ethoxyphenyl)amino]-5-{[5-(4-fluorophenyl)furan-2-yl]methylidene}-4-oxo-45-dihydrothiophene-3-carboxylate

SMILES

CCOC(C(C1=O)=C(Nc(cc2)ccc2OCC)S/C1=C\c1ccc(-c(cc2)ccc2F)o1)=O

InChI

InChI=1S/C26H22FNO5S/c1-3-31-19-11-9-18(10-12-19)28-25-23(26(30)32-4-2)24(29)22(34-25)15-20-13-14-21(33-20)16-5-7-17(27)8-6-16/h5-15,28H,3-4H2,1-2H3

InChI Key

KVXYXMJHGFNYTO-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02799963

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

479.53

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

6.694

Distribution Coefficient, logD

6.668

Water Solubility, LogSw

-5.74

Polar Surface Area

56.811

Acid Dissociation Constant (pKa)

8.62

Base Dissociation Constant (pKb)

0.47

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

15.40

4767-1312 in Drug Discovery

Included in Screening Libraries

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

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 4767-1312 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4767-1312?
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What is the minimum amount of 4767-1312 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4767-1312
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4767-1312
  • 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 4767-1312 available by request