8016-1880 Screening compound: {2-phenyl-4-[(thiophene-2-carbonyloxy)methyl]-4,5-dihydro-1,3-oxazol-4-yl}methyl thiophene-2-carboxylate

8016-1880 Screening compound: {2-phenyl-4-[(thiophene-2-carbonyloxy)methyl]-4,5-dihydro-1,3-oxazol-4-yl}methyl thiophene-2-carboxylate
8016-1880 Screening compound: {2-phenyl-4-[(thiophene-2-carbonyloxy)methyl]-4,5-dihydro-1,3-oxazol-4-yl}methyl thiophene-2-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 8016-1880
{2-phenyl-4-[(thiophene-2-carbonyloxy)methyl]-4,5-dihydro-1,3-oxazol-4-yl}methyl thiophene-2-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

8016-1880

Molecular Formula

C21H17NO5S2 (C21 H17 NO5 S2)

Compound Name

{2-phenyl-4-[(thiophene-2-carbonyloxy)methyl]-4,5-dihydro-1,3-oxazol-4-yl}methyl thiophene-2-carboxylate

IUPAC name

{2-phenyl-4-[(thiophene-2-carbonyloxy)methyl]-45-dihydro-13-oxazol-4-yl}methyl thiophene-2-carboxylate

SMILES

O=C(c1cccs1)OCC1(COC(c2cccs2)=O)N=C(c2ccccc2)OC1

InChI

InChI=1S/C21H17NO5S2/c23-19(16-8-4-10-28-16)26-13-21(14-27-20(24)17-9-5-11-29-17)12-25-18(22-21)15-6-2-1-3-7-15/h1-11H,12-14H2

InChI Key

XNJPETSDJNKPLC-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD05854571

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

427.5

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

4.567

Distribution Coefficient, logD

4.567

Water Solubility, LogSw

-4.57

Polar Surface Area

63.080

Acid Dissociation Constant (pKa)

32.87

Base Dissociation Constant (pKb)

2.42

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

19.00

8016-1880 in Drug Discovery

Included in Screening Libraries

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

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 8016-1880 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8016-1880?
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What is the minimum amount of 8016-1880 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8016-1880
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8016-1880
  • 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 8016-1880 available by request