8009-5581 Screening compound: 5-(4-nitrophenyl)-4,8-dioxo-1,3,4,5,7,8,9,10,11,12-decahydro-2H-[1]benzothieno[3',2':5,6]pyrimido[1,2-a]quinolin-6-yl cyanide

8009-5581 Screening compound: 5-(4-nitrophenyl)-4,8-dioxo-1,3,4,5,7,8,9,10,11,12-decahydro-2H-[1]benzothieno[3',2':5,6]pyrimido[1,2-a]quinolin-6-yl cyanide
8009-5581 Screening compound: 5-(4-nitrophenyl)-4,8-dioxo-1,3,4,5,7,8,9,10,11,12-decahydro-2H-[1]benzothieno[3',2':5,6]pyrimido[1,2-a]quinolin-6-yl cyanide alternative view

Chemical Structure Depiction of ChemDiv screening compound 8009-5581
5-(4-nitrophenyl)-4,8-dioxo-1,3,4,5,7,8,9,10,11,12-decahydro-2H-[1]benzothieno[3',2':5,6]pyrimido[1,2-a]quinolin-6-yl cyanide

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

8009-5581

Molecular Formula

C25H20N4O4S (C25 H20 N4 O4 S)

Compound Name

5-(4-nitrophenyl)-4,8-dioxo-1,3,4,5,7,8,9,10,11,12-decahydro-2H-[1]benzothieno[3',2':5,6]pyrimido[1,2-a]quinolin-6-yl cyanide

IUPAC name

15-(4-nitrophenyl)-1117-dioxo-3-thia-112-diazapentacyclo[11.8.0.0^{210}.0^{49}.0^{1621}]henicosa-2(10)4(9)1316(21)-tetraene-14-carbonitrile

SMILES

N#CC(C1c(cc2)ccc2[N+]([O-])=O)=C(NC(c2c3sc4c2CCCC4)=O)N3C(CCC2)=C1C2=O

InChI

InChI=1S/C25H20N4O4S/c26-12-16-20(13-8-10-14(11-9-13)29(32)33)22-17(5-3-6-18(22)30)28-23(16)27-24(31)21-15-4-1-2-7-19(15)34-25(21)28/h8-11,20H,1-7H2,(H,27,31)/t20-/m0/s1

InChI Key

MMHZOOUCHDYXKR-FQEVSTJZSA-N

MDL Number (MFCD)

MFCD01821939

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

472.52

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

3.997

Distribution Coefficient, logD

3.997

Water Solubility, LogSw

-4.59

Polar Surface Area

89.992

Acid Dissociation Constant (pKa)

10.61

Base Dissociation Constant (pKb)

-7.33

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

32.00

References: we are preparing a list of scientific research reports with 8009-5581 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8009-5581?
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What is the minimum amount of 8009-5581 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8009-5581
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8009-5581
  • 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 8009-5581 available by request