8017-7863 Screening compound: 2-amino-1-(2-chloro-5-nitrophenyl)-4-(5-nitro-2-thienyl)-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarbonitrile

8017-7863 Screening compound: 2-amino-1-(2-chloro-5-nitrophenyl)-4-(5-nitro-2-thienyl)-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarbonitrile
8017-7863 Screening compound: 2-amino-1-(2-chloro-5-nitrophenyl)-4-(5-nitro-2-thienyl)-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarbonitrile alternative view

Chemical Structure Depiction of ChemDiv screening compound 8017-7863
2-amino-1-(2-chloro-5-nitrophenyl)-4-(5-nitro-2-thienyl)-5-oxo-1,4,5,6,7,8-hexahydro-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

8017-7863

Molecular Formula

C20H14ClN5O5S (C20 H14 ClN5 O5 S)

Compound Name

2-amino-1-(2-chloro-5-nitrophenyl)-4-(5-nitro-2-thienyl)-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarbonitrile

IUPAC name

2-amino-1-(2-chloro-5-nitrophenyl)-4-(5-nitrothiophen-2-yl)-5-oxo-145678-hexahydroquinoline-3-carbonitrile

SMILES

NC(N(C(CCC1)=C(C2c3ccc([N+]([O-])=O)s3)C1=O)c(cc(cc1)[N+]([O-])=O)c1Cl)=C2C#N

InChI

InChI=1S/C20H14ClN5O5S/c21-12-5-4-10(25(28)29)8-14(12)24-13-2-1-3-15(27)19(13)18(11(9-22)20(24)23)16-6-7-17(32-16)26(30)31/h4-8,18H,1-3,23H2/t18-/m1/s1

InChI Key

XZQAHBACGNSMOM-GOSISDBHSA-N

MDL Number (MFCD)

MFCD06618201

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

471.88

Hydrogen Bond Acceptors Count

11.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

3.583

Distribution Coefficient, logD

3.583

Water Solubility, LogSw

-4.02

Polar Surface Area

120.209

Acid Dissociation Constant (pKa)

14.71

Base Dissociation Constant (pKb)

-4.94

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

20.00

8017-7863 in Drug Discovery

Included in Screening Libraries

?ysteine Targeted Covalent Library (39471 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 8017-7863 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8017-7863?
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What is the minimum amount of 8017-7863 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8017-7863
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8017-7863
  • 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 8017-7863 available by request