8018-1165 Screening compound: 2-amino-1-[2-chloro-5-(trifluoromethyl)phenyl]-4-(5-nitrothiophen-2-yl)-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrile

8018-1165 Screening compound: 2-amino-1-[2-chloro-5-(trifluoromethyl)phenyl]-4-(5-nitrothiophen-2-yl)-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrile
8018-1165 Screening compound: 2-amino-1-[2-chloro-5-(trifluoromethyl)phenyl]-4-(5-nitrothiophen-2-yl)-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrile alternative view

Chemical Structure Depiction of ChemDiv screening compound 8018-1165
2-amino-1-[2-chloro-5-(trifluoromethyl)phenyl]-4-(5-nitrothiophen-2-yl)-5-oxo-1,4,5,6,7,8-hexahydroquinoline-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

8018-1165

Molecular Formula

C21H14ClF3N4O3S (C21 H14 ClF3 N4 O3 S)

Compound Name

2-amino-1-[2-chloro-5-(trifluoromethyl)phenyl]-4-(5-nitrothiophen-2-yl)-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrile

IUPAC name

2-amino-1-[2-chloro-5-(trifluoromethyl)phenyl]-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(C(F)(F)F)cc1)c1Cl)=C2C#N

InChI

InChI=1S/C21H14ClF3N4O3S/c22-12-5-4-10(21(23,24)25)8-14(12)28-13-2-1-3-15(30)19(13)18(11(9-26)20(28)27)16-6-7-17(33-16)29(31)32/h4-8,18H,1-3,27H2/t18-/m1/s1

InChI Key

VSZXKGQKZRQXQM-GOSISDBHSA-N

MDL Number (MFCD)

MFCD07022708

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

494.88

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

4.426

Distribution Coefficient, logD

4.426

Water Solubility, LogSw

-4.57

Polar Surface Area

86.827

Acid Dissociation Constant (pKa)

15.60

Base Dissociation Constant (pKb)

-5.41

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

23.80

References: we are preparing a list of scientific research reports with 8018-1165 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8018-1165?
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What is the minimum amount of 8018-1165 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8018-1165
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8018-1165
  • 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 8018-1165 available by request