7954-5061 Screening compound: 2-amino-N~3~-(2-fluorophenyl)-7-methyl-4-(trifluoromethyl)-5,6,7,8-tetrahydro[1]benzothieno[2,3-b]pyridine-3-carboxamide

7954-5061 Screening compound: 2-amino-N~3~-(2-fluorophenyl)-7-methyl-4-(trifluoromethyl)-5,6,7,8-tetrahydro[1]benzothieno[2,3-b]pyridine-3-carboxamide
7954-5061 Screening compound: 2-amino-N~3~-(2-fluorophenyl)-7-methyl-4-(trifluoromethyl)-5,6,7,8-tetrahydro[1]benzothieno[2,3-b]pyridine-3-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 7954-5061
2-amino-N~3~-(2-fluorophenyl)-7-methyl-4-(trifluoromethyl)-5,6,7,8-tetrahydro[1]benzothieno[2,3-b]pyridine-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

7954-5061

Molecular Formula

C20H17F4N3OS (C20 H17 F4 N3 OS)

Compound Name

2-amino-N~3~-(2-fluorophenyl)-7-methyl-4-(trifluoromethyl)-5,6,7,8-tetrahydro[1]benzothieno[2,3-b]pyridine-3-carboxamide

IUPAC name

5-amino-N-(2-fluorophenyl)-11-methyl-3-(trifluoromethyl)-8-thia-6-azatricyclo[7.4.0.0^{27}]trideca-1(9)2(7)35-tetraene-4-carboxamide

SMILES

CC(CC1)Cc2c1c1c(C(F)(F)F)c(C(Nc(cccc3)c3F)=O)c(N)nc1s2

InChI

InChI=1S/C20H17F4N3OS/c1-9-6-7-10-13(8-9)29-19-14(10)16(20(22,23)24)15(17(25)27-19)18(28)26-12-5-3-2-4-11(12)21/h2-5,9H,6-8H2,1H3,(H2,25,27)(H,26,28)/t9-/m1/s1

InChI Key

AHBZJHQSKIMKOJ-SECBINFHSA-N

MDL Number (MFCD)

MFCD14713275

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

423.43

Hydrogen Bond Acceptors Count

3.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

5.398

Distribution Coefficient, logD

5.166

Water Solubility, LogSw

-5.55

Polar Surface Area

52.969

Acid Dissociation Constant (pKa)

7.55

Base Dissociation Constant (pKb)

1.97

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

30.00

7954-5061 in Drug Discovery

Included in Screening Libraries

Anti-infective Library (19449 compounds)

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

C-Met Library (15277 compounds)

Protein-Protein Interaction Library (218420 compounds)

Chemokine Receptor-Targeted Library (18382 compounds)

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Infections
  • Immune system
  • animal
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
  • Endocrine
  • Immune system
Targets:
  • Kinases
Mechanism of action:
  • Receptor's ligands
  • PPI modulators
  • Receptor's ligands
Agro:
  • Agro

References: we are preparing a list of scientific research reports with 7954-5061 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 7954-5061?
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What is the minimum amount of 7954-5061 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 7954-5061
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 7954-5061
  • 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 7954-5061 available by request