E216-5116 Screening compound: ethyl 2-[(6-chloro-3,4-dihydro-2H-1,4-benzoxazine-4-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

E216-5116 Screening compound: ethyl 2-[(6-chloro-3,4-dihydro-2H-1,4-benzoxazine-4-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
E216-5116 Screening compound: ethyl 2-[(6-chloro-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 E216-5116
ethyl 2-[(6-chloro-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

E216-5116

Molecular Formula

C20H21ClN2O4S (C20 H21 ClN2 O4 S)

Compound Name

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

IUPAC name

ethyl 2-[(6-chloro-34-dihydro-2H-14-benzoxazine-4-carbonyl)amino]-4567-tetrahydro-1-benzothiophene-3-carboxylate

SMILES

CCOC(c1c(NC(N2c(cc(cc3)Cl)c3OCC2)=O)sc2c1CCCC2)=O

InChI

InChI=1S/C20H21ClN2O4S/c1-2-26-19(24)17-13-5-3-4-6-16(13)28-18(17)22-20(25)23-9-10-27-15-8-7-12(21)11-14(15)23/h7-8,11H,2-6,9-10H2,1H3,(H,22,25)

InChI Key

HDLYBQZPJOXIMM-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14848126

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

420.92

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

5.128

Distribution Coefficient, logD

3.770

Water Solubility, LogSw

-5.70

Polar Surface Area

52.792

Acid Dissociation Constant (pKa)

6.06

Base Dissociation Constant (pKb)

-3.57

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

40.00

E216-5116 in Drug Discovery

Included in Screening Libraries

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

Integrin Receptors Targeted library (1715 compounds)

Purinergic Library (3321 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Musculoskeletal
  • Digestive system
  • Nervous system
  • Hemic and lymphatic
  • Cardiovascular
  • Immune system
  • Nervous system
  • Cardiovascular
  • Metabolic
Targets:
  • Others
  • GPCR
  • Ion Channels
Mechanism of action:
  • Receptor's ligands

References: we are preparing a list of scientific research reports with E216-5116 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound E216-5116?
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What is the minimum amount of E216-5116 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for E216-5116
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for E216-5116
  • 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 E216-5116 available by request