4398-0124 Screening compound: ethyl 4-(4-chlorophenyl)-2-(2,3-dihydro-1,4-benzodioxine-2-amido)thiophene-3-carboxylate

4398-0124 Screening compound: ethyl 4-(4-chlorophenyl)-2-(2,3-dihydro-1,4-benzodioxine-2-amido)thiophene-3-carboxylate
4398-0124 Screening compound: ethyl 4-(4-chlorophenyl)-2-(2,3-dihydro-1,4-benzodioxine-2-amido)thiophene-3-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 4398-0124
ethyl 4-(4-chlorophenyl)-2-(2,3-dihydro-1,4-benzodioxine-2-amido)thiophene-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

4398-0124

Molecular Formula

C22H18ClNO5S (C22 H18 ClNO5 S)

Compound Name

ethyl 4-(4-chlorophenyl)-2-(2,3-dihydro-1,4-benzodioxine-2-amido)thiophene-3-carboxylate

IUPAC name

ethyl 4-(4-chlorophenyl)-2-(23-dihydro-14-benzodioxine-2-amido)thiophene-3-carboxylate

SMILES

CCOC(c1c(NC(C2Oc(cccc3)c3OC2)=O)scc1-c(cc1)ccc1Cl)=O

InChI

InChI=1S/C22H18ClNO5S/c1-2-27-22(26)19-15(13-7-9-14(23)10-8-13)12-30-21(19)24-20(25)18-11-28-16-5-3-4-6-17(16)29-18/h3-10,12,18H,2,11H2,1H3,(H,24,25)/t18-/m0/s1

InChI Key

RJPYCHNHBPPMFW-SFHVURJKSA-N

MDL Number (MFCD)

MFCD02993978

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

443.91

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

5.234

Distribution Coefficient, logD

5.146

Water Solubility, LogSw

-5.69

Polar Surface Area

59.043

Acid Dissociation Constant (pKa)

8.05

Base Dissociation Constant (pKb)

-8.37

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

18.20

4398-0124 in Drug Discovery

Included in Screening Libraries

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

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 4398-0124 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4398-0124?
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What is the minimum amount of 4398-0124 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4398-0124
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4398-0124
  • 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 4398-0124 available by request