C226-1237 Screening compound: ethyl 5-acetyl-2-[5-(2H-1,3-benzodioxol-5-yl)-1,2-oxazole-3-amido]-4-methylthiophene-3-carboxylate

C226-1237 Screening compound: ethyl 5-acetyl-2-[5-(2H-1,3-benzodioxol-5-yl)-1,2-oxazole-3-amido]-4-methylthiophene-3-carboxylate
C226-1237 Screening compound: ethyl 5-acetyl-2-[5-(2H-1,3-benzodioxol-5-yl)-1,2-oxazole-3-amido]-4-methylthiophene-3-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound C226-1237
ethyl 5-acetyl-2-[5-(2H-1,3-benzodioxol-5-yl)-1,2-oxazole-3-amido]-4-methylthiophene-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

C226-1237

Molecular Formula

C21H18N2O7S (C21 H18 N2 O7 S)

Compound Name

ethyl 5-acetyl-2-[5-(2H-1,3-benzodioxol-5-yl)-1,2-oxazole-3-amido]-4-methylthiophene-3-carboxylate

IUPAC name

ethyl 5-acetyl-2-[5-(2H-13-benzodioxol-5-yl)-12-oxazole-3-amido]-4-methylthiophene-3-carboxylate

SMILES

CCOC(c1c(NC(c2noc(-c(cc3)cc4c3OCO4)c2)=O)sc(C(C)=O)c1C)=O

InChI

InChI=1S/C21H18N2O7S/c1-4-27-21(26)17-10(2)18(11(3)24)31-20(17)22-19(25)13-8-15(30-23-13)12-5-6-14-16(7-12)29-9-28-14/h5-8H,4,9H2,1-3H3,(H,22,25)

InChI Key

TWPZRHAMWHCBCC-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD09782309

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

442.45

Hydrogen Bond Acceptors Count

11.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

3.643

Distribution Coefficient, logD

0.792

Water Solubility, LogSw

-4.13

Polar Surface Area

96.355

Acid Dissociation Constant (pKa)

4.55

Base Dissociation Constant (pKb)

-7.63

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

23.80

C226-1237 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 C226-1237 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C226-1237?
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What is the minimum amount of C226-1237 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C226-1237
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C226-1237
  • 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 C226-1237 available by request