4554-6481 Screening compound: 2-{[(2-chlorophenyl)methyl]sulfanyl}-5-oxo-5,6,7,8-tetrahydroquinoline-3-carbonitrile

4554-6481 Screening compound: 2-{[(2-chlorophenyl)methyl]sulfanyl}-5-oxo-5,6,7,8-tetrahydroquinoline-3-carbonitrile
4554-6481 Screening compound: 2-{[(2-chlorophenyl)methyl]sulfanyl}-5-oxo-5,6,7,8-tetrahydroquinoline-3-carbonitrile alternative view

Chemical Structure Depiction of ChemDiv screening compound 4554-6481
2-{[(2-chlorophenyl)methyl]sulfanyl}-5-oxo-5,6,7,8-tetrahydroquinoline-3-carbonitrile

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

4554-6481

Molecular Formula

C17H13ClN2OS (C17 H13 ClN2 OS)

Compound Name

2-{[(2-chlorophenyl)methyl]sulfanyl}-5-oxo-5,6,7,8-tetrahydroquinoline-3-carbonitrile

IUPAC name

2-{[(2-chlorophenyl)methyl]sulfanyl}-5-oxo-5678-tetrahydroquinoline-3-carbonitrile

SMILES

N#Cc1cc(C(CCC2)=O)c2nc1SCc(cccc1)c1Cl

InChI

InChI=1S/C17H13ClN2OS/c18-14-5-2-1-4-11(14)10-22-17-12(9-19)8-13-15(20-17)6-3-7-16(13)21/h1-2,4-5,8H,3,6-7,10H2

InChI Key

CRJFIZRHZREKQR-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03783637

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

328.82

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

3

Partition Coefficient, logP

4.523

Distribution Coefficient, logD

4.523

Water Solubility, LogSw

-4.61

Polar Surface Area

40.440

Acid Dissociation Constant (pKa)

18.72

Base Dissociation Constant (pKb)

-2.84

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

23.50

4554-6481 in Drug Discovery

Included in Screening Libraries

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

GABA Library (7115 compounds)

Epitranscriptome Focused Small Molecule Library (20952 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Eye
  • Nervous system
  • Hemic and lymphatic
  • Congenital
  • Metabolic
Targets:
  • GPCR
  • Ion Channels
Mechanism of action:
  • Receptor's ligands
  • Epigenetic

References: we are preparing a list of scientific research reports with 4554-6481 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4554-6481?
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What is the minimum amount of 4554-6481 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4554-6481
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4554-6481
  • 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 4554-6481 available by request