E216-5180 Screening compound: ethyl 2-[(6-chloro-2-ethyl-3,4-dihydro-2H-1,4-benzoxazine-4-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

E216-5180 Screening compound: ethyl 2-[(6-chloro-2-ethyl-3,4-dihydro-2H-1,4-benzoxazine-4-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
E216-5180 Screening compound: ethyl 2-[(6-chloro-2-ethyl-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 E216-5180
ethyl 2-[(6-chloro-2-ethyl-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

E216-5180

Molecular Formula

C22H25ClN2O4S (C22 H25 ClN2 O4 S)

Compound Name

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

SMILES

CCC(C1)Oc(ccc(Cl)c2)c2N1C(Nc1c(C(OCC)=O)c(CCCC2)c2s1)=O

InChI

InChI=1S/C22H25ClN2O4S/c1-3-14-12-25(16-11-13(23)9-10-17(16)29-14)22(27)24-20-19(21(26)28-4-2)15-7-5-6-8-18(15)30-20/h9-11,14H,3-8,12H2,1-2H3,(H,24,27)/t14-/m1/s1

InChI Key

KCDGYCWALCUSAR-CQSZACIVSA-N

MDL Number (MFCD)

MFCD14848153

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

448.97

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

5.821

Distribution Coefficient, logD

4.464

Water Solubility, LogSw

-6.09

Polar Surface Area

52.084

Acid Dissociation Constant (pKa)

6.06

Base Dissociation Constant (pKb)

-3.45

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

45.50

E216-5180 in Drug Discovery

Included in Screening Libraries

Targeted Diversity Library (40567 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with E216-5180 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound E216-5180?
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What is the minimum amount of E216-5180 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for E216-5180
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for E216-5180
  • 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 E216-5180 available by request