8016-7159 Screening compound: 2-[4-(4-nitrophenyl)-2,5-dioxo-1,2,3,4,5,6,7,8-octahydroquinolin-1-yl]-4H,5H,6H,7H,8H,9H-cycloocta[b]thiophene-3-carbonitrile

8016-7159 Screening compound: 2-[4-(4-nitrophenyl)-2,5-dioxo-1,2,3,4,5,6,7,8-octahydroquinolin-1-yl]-4H,5H,6H,7H,8H,9H-cycloocta[b]thiophene-3-carbonitrile
8016-7159 Screening compound: 2-[4-(4-nitrophenyl)-2,5-dioxo-1,2,3,4,5,6,7,8-octahydroquinolin-1-yl]-4H,5H,6H,7H,8H,9H-cycloocta[b]thiophene-3-carbonitrile alternative view

Chemical Structure Depiction of ChemDiv screening compound 8016-7159
2-[4-(4-nitrophenyl)-2,5-dioxo-1,2,3,4,5,6,7,8-octahydroquinolin-1-yl]-4H,5H,6H,7H,8H,9H-cycloocta[b]thiophene-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

8016-7159

Molecular Formula

C26H25N3O4S (C26 H25 N3 O4 S)

Compound Name

2-[4-(4-nitrophenyl)-2,5-dioxo-1,2,3,4,5,6,7,8-octahydroquinolin-1-yl]-4H,5H,6H,7H,8H,9H-cycloocta[b]thiophene-3-carbonitrile

IUPAC name

2-[4-(4-nitrophenyl)-25-dioxo-12345678-octahydroquinolin-1-yl]-4H5H6H7H8H9H-cycloocta[b]thiophene-3-carbonitrile

SMILES

N#Cc1c(N(C(CCC2)=C(C(C3)c(cc4)ccc4[N+]([O-])=O)C2=O)C3=O)sc2c1CCCCCC2

InChI

InChI=1S/C26H25N3O4S/c27-15-20-18-6-3-1-2-4-9-23(18)34-26(20)28-21-7-5-8-22(30)25(21)19(14-24(28)31)16-10-12-17(13-11-16)29(32)33/h10-13,19H,1-9,14H2/t19-/m1/s1

InChI Key

ZGLULENQMAPBQK-LJQANCHMSA-N

MDL Number (MFCD)

MFCD05858590

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

475.57

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

4.966

Distribution Coefficient, logD

4.966

Water Solubility, LogSw

-4.92

Polar Surface Area

80.344

Acid Dissociation Constant (pKa)

18.70

Base Dissociation Constant (pKb)

-5.01

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

42.30

8016-7159 in Drug Discovery

Included in Screening Libraries

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 8016-7159 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8016-7159?
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What is the minimum amount of 8016-7159 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8016-7159
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8016-7159
  • 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 8016-7159 available by request