2198-4001 Screening compound: ethyl 4,5-dimethyl-2-[2-(4-methylphenoxy)acetamido]thiophene-3-carboxylate

2198-4001 Screening compound: ethyl 4,5-dimethyl-2-[2-(4-methylphenoxy)acetamido]thiophene-3-carboxylate
2198-4001 Screening compound: ethyl 4,5-dimethyl-2-[2-(4-methylphenoxy)acetamido]thiophene-3-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 2198-4001
ethyl 4,5-dimethyl-2-[2-(4-methylphenoxy)acetamido]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

2198-4001

Molecular Formula

C18H21NO4S (C18 H21 NO4 S)

Compound Name

ethyl 4,5-dimethyl-2-[2-(4-methylphenoxy)acetamido]thiophene-3-carboxylate

IUPAC name

ethyl 45-dimethyl-2-[2-(4-methylphenoxy)acetamido]thiophene-3-carboxylate

SMILES

CCOC(c1c(NC(COc2ccc(C)cc2)=O)sc(C)c1C)=O

InChI

InChI=1S/C18H21NO4S/c1-5-22-18(21)16-12(3)13(4)24-17(16)19-15(20)10-23-14-8-6-11(2)7-9-14/h6-9H,5,10H2,1-4H3,(H,19,20)

InChI Key

UUXDKTNSSVDNBK-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01009078

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

347.44

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

4.113

Distribution Coefficient, logD

1.890

Water Solubility, LogSw

-4.22

Polar Surface Area

51.163

Acid Dissociation Constant (pKa)

5.18

Base Dissociation Constant (pKb)

-4.03

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

33.30

2198-4001 in Drug Discovery

Included in Screening Libraries

Adenosine Receptors Targeted Library (19896 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Digestive system
  • Respiratory tract
  • Nervous system
  • Eye
  • Cardiovascular
Targets:
  • GPCR
Mechanism of action:
  • Receptor's ligands

References: we are preparing a list of scientific research reports with 2198-4001 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 2198-4001?
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What is the minimum amount of 2198-4001 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 2198-4001
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 2198-4001
  • 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 2198-4001 available by request