E216-5004 Screening compound: ethyl 2-[(2,6-dimethyl-3,4-dihydro-2H-1,4-benzoxazine-4-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

E216-5004 Screening compound: ethyl 2-[(2,6-dimethyl-3,4-dihydro-2H-1,4-benzoxazine-4-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
E216-5004 Screening compound: ethyl 2-[(2,6-dimethyl-3,4-dihydro-2H-1,4-benzoxazine-4-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound E216-5004
ethyl 2-[(2,6-dimethyl-3,4-dihydro-2H-1,4-benzoxazine-4-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-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

E216-5004

Molecular Formula

C22H26N2O4S (C22 H26 N2 O4 S)

Compound Name

ethyl 2-[(2,6-dimethyl-3,4-dihydro-2H-1,4-benzoxazine-4-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

IUPAC name

ethyl 2-[(26-dimethyl-34-dihydro-2H-14-benzoxazine-4-carbonyl)amino]-4567-tetrahydro-1-benzothiophene-3-carboxylate

SMILES

CCOC(c1c(NC(N2c(cc(C)cc3)c3OC(C)C2)=O)sc2c1CCCC2)=O

InChI

InChI=1S/C22H26N2O4S/c1-4-27-21(25)19-15-7-5-6-8-18(15)29-20(19)23-22(26)24-12-14(3)28-17-10-9-13(2)11-16(17)24/h9-11,14H,4-8,12H2,1-3H3,(H,23,26)/t14-/m1/s1

InChI Key

LQEOXECFTAQCDT-CQSZACIVSA-N

MDL Number (MFCD)

MFCD14848068

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

414.53

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

5.316

Distribution Coefficient, logD

5.147

Water Solubility, LogSw

-5.34

Polar Surface Area

51.889

Acid Dissociation Constant (pKa)

7.72

Base Dissociation Constant (pKb)

-3.44

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

45.50

E216-5004 in Drug Discovery

Included in Screening Libraries

Purinergic Library (3321 compounds)

Targeted Diversity Library (40567 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Nervous system
  • Cardiovascular
  • Metabolic
Targets:
  • GPCR
  • Ion Channels
Mechanism of action:
  • Receptor's ligands

References: we are preparing a list of scientific research reports with E216-5004 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound E216-5004?
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What is the minimum amount of E216-5004 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for E216-5004
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for E216-5004
  • 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 E216-5004 available by request