C226-3973 Screening compound: ethyl 5-acetyl-4-methyl-2-{4H,5H-naphtho[2,1-d][1,2]oxazole-3-amido}thiophene-3-carboxylate

C226-3973 Screening compound: ethyl 5-acetyl-4-methyl-2-{4H,5H-naphtho[2,1-d][1,2]oxazole-3-amido}thiophene-3-carboxylate
C226-3973 Screening compound: ethyl 5-acetyl-4-methyl-2-{4H,5H-naphtho[2,1-d][1,2]oxazole-3-amido}thiophene-3-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound C226-3973
ethyl 5-acetyl-4-methyl-2-{4H,5H-naphtho[2,1-d][1,2]oxazole-3-amido}thiophene-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

C226-3973

Molecular Formula

C22H20N2O5S (C22 H20 N2 O5 S)

Compound Name

ethyl 5-acetyl-4-methyl-2-{4H,5H-naphtho[2,1-d][1,2]oxazole-3-amido}thiophene-3-carboxylate

IUPAC name

ethyl 5-acetyl-4-methyl-2-{4H5H-naphtho[21-d][12]oxazole-3-amido}thiophene-3-carboxylate

SMILES

CCOC(c1c(NC(c2noc-3c2CCc2c3cccc2)=O)sc(C(C)=O)c1C)=O

InChI

InChI=1S/C22H20N2O5S/c1-4-28-22(27)16-11(2)19(12(3)25)30-21(16)23-20(26)17-15-10-9-13-7-5-6-8-14(13)18(15)29-24-17/h5-8H,4,9-10H2,1-3H3,(H,23,26)

InChI Key

FGVZDWXURFXKAC-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14733475

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

424.48

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

4.161

Distribution Coefficient, logD

0.814

Water Solubility, LogSw

-4.33

Polar Surface Area

79.785

Acid Dissociation Constant (pKa)

4.05

Base Dissociation Constant (pKb)

-6.67

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

27.30

C226-3973 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 C226-3973 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C226-3973?
Check Price and Availability of C226-3973, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of C226-3973 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C226-3973
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C226-3973
  • 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 C226-3973 available by request