D048-0118 Screening compound: ethyl 2-[2-(1,3-benzoxazol-2-ylsulfanyl)acetamido]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

D048-0118 Screening compound: ethyl 2-[2-(1,3-benzoxazol-2-ylsulfanyl)acetamido]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
D048-0118 Screening compound: ethyl 2-[2-(1,3-benzoxazol-2-ylsulfanyl)acetamido]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound D048-0118
ethyl 2-[2-(1,3-benzoxazol-2-ylsulfanyl)acetamido]-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

D048-0118

Molecular Formula

C20H20N2O4S2 (C20 H20 N2 O4 S2)

Compound Name

ethyl 2-[2-(1,3-benzoxazol-2-ylsulfanyl)acetamido]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

IUPAC name

ethyl 2-[2-(13-benzoxazol-2-ylsulfanyl)acetamido]-4567-tetrahydro-1-benzothiophene-3-carboxylate

SMILES

CCOC(c1c(NC(CSc2nc(cccc3)c3o2)=O)sc2c1CCCC2)=O

InChI

InChI=1S/C20H20N2O4S2/c1-2-25-19(24)17-12-7-3-6-10-15(12)28-18(17)22-16(23)11-27-20-21-13-8-4-5-9-14(13)26-20/h4-5,8-9H,2-3,6-7,10-11H2,1H3,(H,22,23)

InChI Key

OVKPCDJSUUEXPM-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01438189

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

416.52

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

4.757

Distribution Coefficient, logD

2.732

Water Solubility, LogSw

-4.56

Polar Surface Area

60.248

Acid Dissociation Constant (pKa)

5.38

Base Dissociation Constant (pKb)

-2.36

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

35.00

D048-0118 in Drug Discovery

Included in Screening Libraries

PPI Inhibitors Tripeptide Mimetics (23972 compounds)

Included in 1.7M Stock Database

Mechanism of action:
  • PPI modulators
Structure:
  • Mimetics

References: we are preparing a list of scientific research reports with D048-0118 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D048-0118?
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What is the minimum amount of D048-0118 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D048-0118
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D048-0118
  • 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 D048-0118 available by request