8020-4107 Screening compound: 3-(4-methylbenzoyl)-2-(4-phenyl-2-sulfanylidene-1,2,3,4-tetrahydropyrimidin-5-yl)-1-benzofuran-5,6-dicarbonitrile

8020-4107 Screening compound: 3-(4-methylbenzoyl)-2-(4-phenyl-2-sulfanylidene-1,2,3,4-tetrahydropyrimidin-5-yl)-1-benzofuran-5,6-dicarbonitrile
8020-4107 Screening compound: 3-(4-methylbenzoyl)-2-(4-phenyl-2-sulfanylidene-1,2,3,4-tetrahydropyrimidin-5-yl)-1-benzofuran-5,6-dicarbonitrile alternative view

Chemical Structure Depiction of ChemDiv screening compound 8020-4107
3-(4-methylbenzoyl)-2-(4-phenyl-2-sulfanylidene-1,2,3,4-tetrahydropyrimidin-5-yl)-1-benzofuran-5,6-dicarbonitrile

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

8020-4107

Molecular Formula

C28H18N4O2S (C28 H18 N4 O2 S)

Compound Name

3-(4-methylbenzoyl)-2-(4-phenyl-2-sulfanylidene-1,2,3,4-tetrahydropyrimidin-5-yl)-1-benzofuran-5,6-dicarbonitrile

IUPAC name

3-(4-methylbenzoyl)-2-(4-phenyl-2-sulfanylidene-1234-tetrahydropyrimidin-5-yl)-1-benzofuran-56-dicarbonitrile

SMILES

Cc(cc1)ccc1C(c1c(C(C(c2ccccc2)N2)=CNC2=S)oc(cc2C#N)c1cc2C#N)=O

InChI

InChI=1S/C28H18N4O2S/c1-16-7-9-18(10-8-16)26(33)24-21-11-19(13-29)20(14-30)12-23(21)34-27(24)22-15-31-28(35)32-25(22)17-5-3-2-4-6-17/h2-12,15,25H,1H3,(H2,31,32,35)/t25-/m1/s1

InChI Key

HTVZIYFBGRLDKG-RUZDIDTESA-N

MDL Number (MFCD)

MFCD25975679

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

474.54

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

5.418

Distribution Coefficient, logD

5.418

Water Solubility, LogSw

-5.59

Polar Surface Area

78.745

Acid Dissociation Constant (pKa)

11.41

Base Dissociation Constant (pKb)

-4.55

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

7.10

8020-4107 in Drug Discovery

Included in Screening Libraries

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 8020-4107 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8020-4107?
Check Price and Availability of 8020-4107, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of 8020-4107 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8020-4107
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8020-4107
  • 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 8020-4107 available by request