D549-2966 Screening compound: 2-[(5-{3-aminothieno[2,3-b]pyridin-2-yl}-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-chloro-3-fluorophenyl)acetamide

D549-2966 Screening compound: 2-[(5-{3-aminothieno[2,3-b]pyridin-2-yl}-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-chloro-3-fluorophenyl)acetamide
D549-2966 Screening compound: 2-[(5-{3-aminothieno[2,3-b]pyridin-2-yl}-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-chloro-3-fluorophenyl)acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound D549-2966
2-[(5-{3-aminothieno[2,3-b]pyridin-2-yl}-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-chloro-3-fluorophenyl)acetamide

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

D549-2966

Molecular Formula

C20H16ClFN6OS2 (C20 H16 ClFN6 OS2)

Compound Name

2-[(5-{3-aminothieno[2,3-b]pyridin-2-yl}-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-chloro-3-fluorophenyl)acetamide

IUPAC name

2-[(5-{3-aminothieno[23-b]pyridin-2-yl}-4-(prop-2-en-1-yl)-4H-124-triazol-3-yl)sulfanyl]-N-(4-chloro-3-fluorophenyl)acetamide

SMILES

C=CCn1c(SCC(Nc(cc2)cc(F)c2Cl)=O)nnc1-c(sc1c2cccn1)c2N

InChI

InChI=1S/C20H16ClFN6OS2/c1-2-8-28-18(17-16(23)12-4-3-7-24-19(12)31-17)26-27-20(28)30-10-15(29)25-11-5-6-13(21)14(22)9-11/h2-7,9H,1,8,10,23H2,(H,25,29)

InChI Key

GSWZRZBKXDYFSP-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD27592087

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

474.97

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

4.189

Distribution Coefficient, logD

4.180

Water Solubility, LogSw

-4.35

Polar Surface Area

76.907

Acid Dissociation Constant (pKa)

9.12

Base Dissociation Constant (pKb)

4.96

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

10.00

D549-2966 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 D549-2966 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D549-2966?
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What is the minimum amount of D549-2966 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D549-2966
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D549-2966
  • 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 D549-2966 available by request