C146-0711 Screening compound: 2-ethoxy-4-{[(6Z)-5-imino-3-(methylsulfanyl)-7-oxo-5H,6H,7H-[1,2,4]thiadiazolo[4,5-a]pyrimidin-6-ylidene]methyl}phenyl furan-2-carboxylate

C146-0711 Screening compound: 2-ethoxy-4-{[(6Z)-5-imino-3-(methylsulfanyl)-7-oxo-5H,6H,7H-[1,2,4]thiadiazolo[4,5-a]pyrimidin-6-ylidene]methyl}phenyl furan-2-carboxylate
C146-0711 Screening compound: 2-ethoxy-4-{[(6Z)-5-imino-3-(methylsulfanyl)-7-oxo-5H,6H,7H-[1,2,4]thiadiazolo[4,5-a]pyrimidin-6-ylidene]methyl}phenyl furan-2-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound C146-0711
2-ethoxy-4-{[(6Z)-5-imino-3-(methylsulfanyl)-7-oxo-5H,6H,7H-[1,2,4]thiadiazolo[4,5-a]pyrimidin-6-ylidene]methyl}phenyl furan-2-carboxylate

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

C146-0711

Molecular Formula

C20H16N4O5S2 (C20 H16 N4 O5 S2)

Compound Name

2-ethoxy-4-{[(6Z)-5-imino-3-(methylsulfanyl)-7-oxo-5H,6H,7H-[1,2,4]thiadiazolo[4,5-a]pyrimidin-6-ylidene]methyl}phenyl furan-2-carboxylate

IUPAC name

2-ethoxy-4-{[(6Z)-5-imino-3-(methylsulfanyl)-7-oxo-5H6H7H-[124]thiadiazolo[45-a]pyrimidin-6-ylidene]methyl}phenyl furan-2-carboxylate

SMILES

CCOc(cc(/C=C(/C(N(C(SC)=NS1)C1=N1)=N)\C1=O)cc1)c1OC(c1ccco1)=O

InChI

InChI=1S/C20H16N4O5S2/c1-3-27-15-10-11(6-7-13(15)29-18(26)14-5-4-8-28-14)9-12-16(21)24-19(22-17(12)25)31-23-20(24)30-2/h4-10,21H,3H2,1-2H3

InChI Key

OKKZDMWMNZQSFN-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14722322

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

456.5

Hydrogen Bond Acceptors Count

12.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

2.439

Distribution Coefficient, logD

2.428

Water Solubility, LogSw

-2.87

Polar Surface Area

88.721

Acid Dissociation Constant (pKa)

29.85

Base Dissociation Constant (pKb)

5.84

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

15.00

C146-0711 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 C146-0711 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C146-0711?
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What is the minimum amount of C146-0711 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C146-0711
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C146-0711
  • 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 C146-0711 available by request