C726-0694 Screening compound: ethyl 3-(5-{[(6E)-5-imino-7-oxo-2-(pyrrolidin-1-yl)-5H,6H,7H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl}furan-2-yl)benzoate

C726-0694 Screening compound: ethyl 3-(5-{[(6E)-5-imino-7-oxo-2-(pyrrolidin-1-yl)-5H,6H,7H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl}furan-2-yl)benzoate
C726-0694 Screening compound: ethyl 3-(5-{[(6E)-5-imino-7-oxo-2-(pyrrolidin-1-yl)-5H,6H,7H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl}furan-2-yl)benzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound C726-0694
ethyl 3-(5-{[(6E)-5-imino-7-oxo-2-(pyrrolidin-1-yl)-5H,6H,7H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl}furan-2-yl)benzoate

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

C726-0694

Molecular Formula

C23H21N5O4S (C23 H21 N5 O4 S)

Compound Name

ethyl 3-(5-{[(6E)-5-imino-7-oxo-2-(pyrrolidin-1-yl)-5H,6H,7H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl}furan-2-yl)benzoate

IUPAC name

ethyl 3-(5-{[(6E)-5-imino-7-oxo-2-(pyrrolidin-1-yl)-5H6H7H-[134]thiadiazolo[32-a]pyrimidin-6-ylidene]methyl}furan-2-yl)benzoate

SMILES

CCOC(c1cccc(-c2ccc(/C=C(\C(N3N=C(N4CCCC4)SC3=N3)=N)/C3=O)o2)c1)=O

InChI

InChI=1S/C23H21N5O4S/c1-2-31-21(30)15-7-5-6-14(12-15)18-9-8-16(32-18)13-17-19(24)28-22(25-20(17)29)33-23(26-28)27-10-3-4-11-27/h5-9,12-13,24H,2-4,10-11H2,1H3

InChI Key

LRYMRHFQJAEOMU-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14788364

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

463.52

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

4.051

Distribution Coefficient, logD

1.276

Water Solubility, LogSw

-4.04

Polar Surface Area

86.744

Acid Dissociation Constant (pKa)

28.32

Base Dissociation Constant (pKb)

10.17

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

26.10

References: we are preparing a list of scientific research reports with C726-0694 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C726-0694?
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What is the minimum amount of C726-0694 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C726-0694
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C726-0694
  • 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 C726-0694 available by request