8018-2571 Screening compound: 6,7-dimethoxy-3-{[5-(methylsulfanyl)-1H-1,2,4-triazol-3-yl]amino}-1,3-dihydro-2-benzofuran-1-one

8018-2571 Screening compound: 6,7-dimethoxy-3-{[5-(methylsulfanyl)-1H-1,2,4-triazol-3-yl]amino}-1,3-dihydro-2-benzofuran-1-one
8018-2571 Screening compound: 6,7-dimethoxy-3-{[5-(methylsulfanyl)-1H-1,2,4-triazol-3-yl]amino}-1,3-dihydro-2-benzofuran-1-one alternative view

Chemical Structure Depiction of ChemDiv screening compound 8018-2571
6,7-dimethoxy-3-{[5-(methylsulfanyl)-1H-1,2,4-triazol-3-yl]amino}-1,3-dihydro-2-benzofuran-1-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

8018-2571

Molecular Formula

C13H14N4O4S (C13 H14 N4 O4 S)

Compound Name

6,7-dimethoxy-3-{[5-(methylsulfanyl)-1H-1,2,4-triazol-3-yl]amino}-1,3-dihydro-2-benzofuran-1-one

IUPAC name

67-dimethoxy-3-{[5-(methylsulfanyl)-1H-124-triazol-3-yl]amino}-13-dihydro-2-benzofuran-1-one

SMILES

COc(ccc(C(Nc1n[nH]c(SC)n1)O1)c2C1=O)c2OC

InChI

InChI=1S/C13H14N4O4S/c1-19-7-5-4-6-8(9(7)20-2)11(18)21-10(6)14-12-15-13(22-3)17-16-12/h4-5,10H,1-3H3,(H2,14,15,16,17)/t10-/m0/s1

InChI Key

UUSHPSLVBFCFIZ-JTQLQIEISA-N

MDL Number (MFCD)

MFCD07657663

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

322.34

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

1.687

Distribution Coefficient, logD

1.570

Water Solubility, LogSw

-2.38

Polar Surface Area

81.708

Acid Dissociation Constant (pKa)

5.17

Base Dissociation Constant (pKb)

2.22

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

30.80

8018-2571 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 8018-2571 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8018-2571?
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What is the minimum amount of 8018-2571 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8018-2571
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8018-2571
  • 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 8018-2571 available by request