C226-1691 Screening compound: N-{3-cyano-4H,5H,6H-cyclopenta[b]thiophen-2-yl}-5-(2,5-dimethoxyphenyl)-1,2-oxazole-3-carboxamide

C226-1691 Screening compound: N-{3-cyano-4H,5H,6H-cyclopenta[b]thiophen-2-yl}-5-(2,5-dimethoxyphenyl)-1,2-oxazole-3-carboxamide
C226-1691 Screening compound: N-{3-cyano-4H,5H,6H-cyclopenta[b]thiophen-2-yl}-5-(2,5-dimethoxyphenyl)-1,2-oxazole-3-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C226-1691
N-{3-cyano-4H,5H,6H-cyclopenta[b]thiophen-2-yl}-5-(2,5-dimethoxyphenyl)-1,2-oxazole-3-carboxamide

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

C226-1691

Molecular Formula

C20H17N3O4S (C20 H17 N3 O4 S)

Compound Name

N-{3-cyano-4H,5H,6H-cyclopenta[b]thiophen-2-yl}-5-(2,5-dimethoxyphenyl)-1,2-oxazole-3-carboxamide

IUPAC name

N-{3-cyano-4H5H6H-cyclopenta[b]thiophen-2-yl}-5-(25-dimethoxyphenyl)-12-oxazole-3-carboxamide

SMILES

COc(cc1)cc(-c2cc(C(Nc(sc3c4CCC3)c4C#N)=O)no2)c1OC

InChI

InChI=1S/C20H17N3O4S/c1-25-11-6-7-16(26-2)13(8-11)17-9-15(23-27-17)19(24)22-20-14(10-21)12-4-3-5-18(12)28-20/h6-9H,3-5H2,1-2H3,(H,22,24)

InChI Key

HEIQHOGETAVXGS-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14733077

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

395.44

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

3.905

Distribution Coefficient, logD

2.594

Water Solubility, LogSw

-4.40

Polar Surface Area

77.176

Acid Dissociation Constant (pKa)

6.11

Base Dissociation Constant (pKb)

-5.75

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

25.00

C226-1691 in Drug Discovery

Included in Screening Libraries

Anti-Inflammatory Library (24602 compounds)

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

KRAS-Targeted Library (16000 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Immune system
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
Targets:
  • Kinases

References: we are preparing a list of scientific research reports with C226-1691 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C226-1691?
Check Price and Availability of C226-1691, 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 C226-1691 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C226-1691
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C226-1691
  • 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 C226-1691 available by request