C679-0692 Screening compound: 7-[(2-ethoxy-4-{[(6E)-5-imino-7-oxo-5H,6H,7H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl}phenoxy)methyl]-2-ethyl-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

C679-0692 Screening compound: 7-[(2-ethoxy-4-{[(6E)-5-imino-7-oxo-5H,6H,7H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl}phenoxy)methyl]-2-ethyl-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
C679-0692 Screening compound: 7-[(2-ethoxy-4-{[(6E)-5-imino-7-oxo-5H,6H,7H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl}phenoxy)methyl]-2-ethyl-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one alternative view

Chemical Structure Depiction of ChemDiv screening compound C679-0692
7-[(2-ethoxy-4-{[(6E)-5-imino-7-oxo-5H,6H,7H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl}phenoxy)methyl]-2-ethyl-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

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

C679-0692

Molecular Formula

C22H19N7O4S2 (C22 H19 N7 O4 S2)

Compound Name

7-[(2-ethoxy-4-{[(6E)-5-imino-7-oxo-5H,6H,7H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl}phenoxy)methyl]-2-ethyl-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

IUPAC name

7-[(2-ethoxy-4-{[(6E)-5-imino-7-oxo-5H6H7H-[134]thiadiazolo[32-a]pyrimidin-6-ylidene]methyl}phenoxy)methyl]-2-ethyl-5H-[134]thiadiazolo[32-a]pyrimidin-5-one

SMILES

CCC(SC1=NC(COc(ccc(/C=C(\C(N2N=CSC2=N2)=N)/C2=O)c2)c2OCC)=C2)=NN1C2=O

InChI

InChI=1S/C22H19N7O4S2/c1-3-17-27-28-18(30)9-13(25-22(28)35-17)10-33-15-6-5-12(8-16(15)32-4-2)7-14-19(23)29-21(26-20(14)31)34-11-24-29/h5-9,11,23H,3-4,10H2,1-2H3

InChI Key

QELWQUTZSVAEIS-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14781200

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

509.57

Hydrogen Bond Acceptors Count

13.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

11

Partition Coefficient, logP

1.534

Distribution Coefficient, logD

0.973

Water Solubility, LogSw

-2.56

Polar Surface Area

108.920

Acid Dissociation Constant (pKa)

23.59

Base Dissociation Constant (pKb)

7.82

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

22.70

C679-0692 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 C679-0692 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C679-0692?
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What is the minimum amount of C679-0692 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C679-0692
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C679-0692
  • 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 C679-0692 available by request