8014-4787 Screening compound: 4-(3-methyl-2-thienyl)-2-{[2-oxo-2-(2-oxo-2H-chromen-3-yl)ethyl]sulfanyl}-5,6,7,8-tetrahydro-3-quinolinecarbonitrile

8014-4787 Screening compound: 4-(3-methyl-2-thienyl)-2-{[2-oxo-2-(2-oxo-2H-chromen-3-yl)ethyl]sulfanyl}-5,6,7,8-tetrahydro-3-quinolinecarbonitrile
8014-4787 Screening compound: 4-(3-methyl-2-thienyl)-2-{[2-oxo-2-(2-oxo-2H-chromen-3-yl)ethyl]sulfanyl}-5,6,7,8-tetrahydro-3-quinolinecarbonitrile alternative view

Chemical Structure Depiction of ChemDiv screening compound 8014-4787
4-(3-methyl-2-thienyl)-2-{[2-oxo-2-(2-oxo-2H-chromen-3-yl)ethyl]sulfanyl}-5,6,7,8-tetrahydro-3-quinolinecarbonitrile

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

8014-4787

Molecular Formula

C26H20N2O3S2 (C26 H20 N2 O3 S2)

Compound Name

4-(3-methyl-2-thienyl)-2-{[2-oxo-2-(2-oxo-2H-chromen-3-yl)ethyl]sulfanyl}-5,6,7,8-tetrahydro-3-quinolinecarbonitrile

IUPAC name

4-(3-methylthiophen-2-yl)-2-{[2-oxo-2-(2-oxo-2H-chromen-3-yl)ethyl]sulfanyl}-5678-tetrahydroquinoline-3-carbonitrile

SMILES

Cc1c(-c(c(CCCC2)c2nc2SCC(C3=Cc(cccc4)c4OC3=O)=O)c2C#N)scc1

InChI

InChI=1S/C26H20N2O3S2/c1-15-10-11-32-24(15)23-17-7-3-4-8-20(17)28-25(19(23)13-27)33-14-21(29)18-12-16-6-2-5-9-22(16)31-26(18)30/h2,5-6,9-12H,3-4,7-8,14H2,1H3

InChI Key

HNMQDPZJBHQRCC-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03765376

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

472.59

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

5.787

Distribution Coefficient, logD

5.787

Water Solubility, LogSw

-5.59

Polar Surface Area

62.107

Acid Dissociation Constant (pKa)

19.69

Base Dissociation Constant (pKb)

1.13

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

23.08

8014-4787 in Drug Discovery

Included in Screening Libraries

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

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 8014-4787 chemical compound. It will be published here after verification.

Frequently Asked Questions

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What is the minimum amount of 8014-4787 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8014-4787
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8014-4787
  • 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 8014-4787 available by request