8020-4625 Screening compound: methyl (2E)-3-(4-{[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]methyl}thiophen-2-yl)-2-cyanoprop-2-enoate

8020-4625 Screening compound: methyl (2E)-3-(4-{[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]methyl}thiophen-2-yl)-2-cyanoprop-2-enoate
8020-4625 Screening compound: methyl (2E)-3-(4-{[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]methyl}thiophen-2-yl)-2-cyanoprop-2-enoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 8020-4625
methyl (2E)-3-(4-{[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]methyl}thiophen-2-yl)-2-cyanoprop-2-enoate

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

8020-4625

Molecular Formula

C12H10N4O2S3 (C12 H10 N4 O2 S3)

Compound Name

methyl (2E)-3-(4-{[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]methyl}thiophen-2-yl)-2-cyanoprop-2-enoate

IUPAC name

methyl (2E)-3-(4-{[(5-amino-134-thiadiazol-2-yl)sulfanyl]methyl}thiophen-2-yl)-2-cyanoprop-2-enoate

SMILES

COC(/C(/C#N)=C/c1cc(CSc2nnc(N)s2)cs1)=O

InChI

InChI=1S/C12H10N4O2S3/c1-18-10(17)8(4-13)3-9-2-7(5-19-9)6-20-12-16-15-11(14)21-12/h2-3,5H,6H2,1H3,(H2,14,15)

InChI Key

MQJLPCMGULHXIX-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD07190063

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

338.44

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

2.165

Distribution Coefficient, logD

2.165

Water Solubility, LogSw

-2.30

Polar Surface Area

82.878

Acid Dissociation Constant (pKa)

19.56

Base Dissociation Constant (pKb)

-0.36

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

16.70

8020-4625 in Drug Discovery

Included in Screening Libraries

Covalent Inhibitors Library (7986 compounds)

?ysteine Targeted Covalent Library (39471 compounds)

Included in 1.7M Stock Database

Structure:
  • Cyclic compounds
  • 3D
  • Fragments

References: we are preparing a list of scientific research reports with 8020-4625 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8020-4625?
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What is the minimum amount of 8020-4625 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8020-4625
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8020-4625
  • 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 8020-4625 available by request