8017-5822 Screening compound: ethyl 4-(3-nitrophenyl)-2,5-dioxo-7-(2-thienyl)-1,2,3,4,5,6,7,8-octahydro-6-quinolinecarboxylate

8017-5822 Screening compound: ethyl 4-(3-nitrophenyl)-2,5-dioxo-7-(2-thienyl)-1,2,3,4,5,6,7,8-octahydro-6-quinolinecarboxylate
8017-5822 Screening compound: ethyl 4-(3-nitrophenyl)-2,5-dioxo-7-(2-thienyl)-1,2,3,4,5,6,7,8-octahydro-6-quinolinecarboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 8017-5822
ethyl 4-(3-nitrophenyl)-2,5-dioxo-7-(2-thienyl)-1,2,3,4,5,6,7,8-octahydro-6-quinolinecarboxylate

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

8017-5822

Molecular Formula

C22H20N2O6S (C22 H20 N2 O6 S)

Compound Name

ethyl 4-(3-nitrophenyl)-2,5-dioxo-7-(2-thienyl)-1,2,3,4,5,6,7,8-octahydro-6-quinolinecarboxylate

IUPAC name

ethyl 4-(3-nitrophenyl)-25-dioxo-7-(thiophen-2-yl)-12345678-octahydroquinoline-6-carboxylate

SMILES

CCOC(C(C(CC(NC(C1)=O)=C2C1c1cc([N+]([O-])=O)ccc1)c1cccs1)C2=O)=O

InChI

InChI=1S/C22H20N2O6S/c1-2-30-22(27)20-15(17-7-4-8-31-17)10-16-19(21(20)26)14(11-18(25)23-16)12-5-3-6-13(9-12)24(28)29/h3-9,14-15,20H,2,10-11H2,1H3,(H,23,25)

InChI Key

DFYBWVUGWKTAML-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD06616689

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

440.48

Hydrogen Bond Acceptors Count

11.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

2.968

Distribution Coefficient, logD

2.063

Water Solubility, LogSw

-3.43

Polar Surface Area

92.787

Acid Dissociation Constant (pKa)

6.55

Base Dissociation Constant (pKb)

-2.04

Number of Chiral Centers

3.00

Percent sp3 carbon bonding

31.82

8017-5822 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 8017-5822 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8017-5822?
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What is the minimum amount of 8017-5822 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8017-5822
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8017-5822
  • 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 8017-5822 available by request