D549-0631 Screening compound: 2-[(5-{3-aminothieno[2,3-b]pyridin-2-yl}-4-(3,4-dimethylphenyl)-4H-1,2,4-triazol-3-yl)sulfanyl]-N-cyclopropylacetamide

D549-0631 Screening compound: 2-[(5-{3-aminothieno[2,3-b]pyridin-2-yl}-4-(3,4-dimethylphenyl)-4H-1,2,4-triazol-3-yl)sulfanyl]-N-cyclopropylacetamide
D549-0631 Screening compound: 2-[(5-{3-aminothieno[2,3-b]pyridin-2-yl}-4-(3,4-dimethylphenyl)-4H-1,2,4-triazol-3-yl)sulfanyl]-N-cyclopropylacetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound D549-0631
2-[(5-{3-aminothieno[2,3-b]pyridin-2-yl}-4-(3,4-dimethylphenyl)-4H-1,2,4-triazol-3-yl)sulfanyl]-N-cyclopropylacetamide

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

D549-0631

Molecular Formula

C22H22N6OS2 (C22 H22 N6 OS2)

Compound Name

2-[(5-{3-aminothieno[2,3-b]pyridin-2-yl}-4-(3,4-dimethylphenyl)-4H-1,2,4-triazol-3-yl)sulfanyl]-N-cyclopropylacetamide

IUPAC name

2-[(5-{3-aminothieno[23-b]pyridin-2-yl}-4-(34-dimethylphenyl)-4H-124-triazol-3-yl)sulfanyl]-N-cyclopropylacetamide

SMILES

Cc(cc1)c(C)cc1-n1c(SCC(NC2CC2)=O)nnc1-c(sc1ncccc11)c1N

InChI

InChI=1S/C22H22N6OS2/c1-12-5-8-15(10-13(12)2)28-20(19-18(23)16-4-3-9-24-21(16)31-19)26-27-22(28)30-11-17(29)25-14-6-7-14/h3-5,8-10,14H,6-7,11,23H2,1-2H3,(H,25,29)

InChI Key

HIBRJVOHTIMUST-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD18912761

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

450.59

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

3.897

Distribution Coefficient, logD

3.897

Water Solubility, LogSw

-4.05

Polar Surface Area

78.779

Acid Dissociation Constant (pKa)

14.02

Base Dissociation Constant (pKb)

3.57

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

27.30

D549-0631 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 D549-0631 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D549-0631?
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What is the minimum amount of D549-0631 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D549-0631
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D549-0631
  • 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 D549-0631 available by request