8016-6818 Screening compound: 2-amino-4-(2,5-dimethoxyphenyl)-5-oxo-4H,5H-thiochromeno[4,3-b]pyran-3-carbonitrile

8016-6818 Screening compound: 2-amino-4-(2,5-dimethoxyphenyl)-5-oxo-4H,5H-thiochromeno[4,3-b]pyran-3-carbonitrile
8016-6818 Screening compound: 2-amino-4-(2,5-dimethoxyphenyl)-5-oxo-4H,5H-thiochromeno[4,3-b]pyran-3-carbonitrile alternative view

Chemical Structure Depiction of ChemDiv screening compound 8016-6818
2-amino-4-(2,5-dimethoxyphenyl)-5-oxo-4H,5H-thiochromeno[4,3-b]pyran-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

8016-6818

Molecular Formula

C21H16N2O4S (C21 H16 N2 O4 S)

Compound Name

2-amino-4-(2,5-dimethoxyphenyl)-5-oxo-4H,5H-thiochromeno[4,3-b]pyran-3-carbonitrile

IUPAC name

2-amino-4-(25-dimethoxyphenyl)-5-oxo-4H5H-thiochromeno[43-b]pyran-3-carbonitrile

SMILES

COc(cc1)cc(C2C(C#N)=C(N)OC(c(cccc3)c3S3)=C2C3=O)c1OC

InChI

InChI=1S/C21H16N2O4S/c1-25-11-7-8-15(26-2)13(9-11)17-14(10-22)20(23)27-19-12-5-3-4-6-16(12)28-21(24)18(17)19/h3-9,17H,23H2,1-2H3/t17-/m1/s1

InChI Key

VBBJRRUXYLEJEG-QGZVFWFLSA-N

MDL Number (MFCD)

MFCD05858303

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

392.44

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

3.486

Distribution Coefficient, logD

3.486

Water Solubility, LogSw

-4.01

Polar Surface Area

74.945

Acid Dissociation Constant (pKa)

15.30

Base Dissociation Constant (pKb)

-0.19

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

14.30

8016-6818 in Drug Discovery

Included in Screening Libraries

Antimitotic Tubulin Library (17355 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
  • Male
  • Female
  • Hemic and lymphatic
  • Skin

References: we are preparing a list of scientific research reports with 8016-6818 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8016-6818?
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What is the minimum amount of 8016-6818 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8016-6818
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8016-6818
  • 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 8016-6818 available by request