4073-0039 Screening compound: 2-[5-(4-methoxyphenyl)-1H-1,2,4-triazol-1-yl]-4H,5H,6H,7H,8H,9H-cycloocta[b]thiophene-3-carbonitrile

4073-0039 Screening compound: 2-[5-(4-methoxyphenyl)-1H-1,2,4-triazol-1-yl]-4H,5H,6H,7H,8H,9H-cycloocta[b]thiophene-3-carbonitrile
4073-0039 Screening compound: 2-[5-(4-methoxyphenyl)-1H-1,2,4-triazol-1-yl]-4H,5H,6H,7H,8H,9H-cycloocta[b]thiophene-3-carbonitrile alternative view

Chemical Structure Depiction of ChemDiv screening compound 4073-0039
2-[5-(4-methoxyphenyl)-1H-1,2,4-triazol-1-yl]-4H,5H,6H,7H,8H,9H-cycloocta[b]thiophene-3-carbonitrile

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

4073-0039

Molecular Formula

C20H20N4OS (C20 H20 N4 OS)

Compound Name

2-[5-(4-methoxyphenyl)-1H-1,2,4-triazol-1-yl]-4H,5H,6H,7H,8H,9H-cycloocta[b]thiophene-3-carbonitrile

IUPAC name

2-[5-(4-methoxyphenyl)-1H-124-triazol-1-yl]-4H5H6H7H8H9H-cycloocta[b]thiophene-3-carbonitrile

SMILES

COc(cc1)ccc1-c1ncnn1-c(sc1c2CCCCCC1)c2C#N

InChI

InChI=1S/C20H20N4OS/c1-25-15-10-8-14(9-11-15)19-22-13-23-24(19)20-17(12-21)16-6-4-2-3-5-7-18(16)26-20/h8-11,13H,2-7H2,1H3

InChI Key

FWQHZESPMNIACT-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02932044

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

364.47

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

5.305

Distribution Coefficient, logD

5.305

Water Solubility, LogSw

-5.35

Polar Surface Area

50.751

Acid Dissociation Constant (pKa)

26.64

Base Dissociation Constant (pKb)

2.55

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

35.00

4073-0039 in Drug Discovery

Included in Screening Libraries

Immunological Library (6760 compounds)

Indoleamine 2,3-dioxygenase 1 Focused Library (5816 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Immune system
  • Cancer
  • Digestive system
  • Female
  • Hemic and lymphatic
  • Metabolic
  • Immune system
Targets:
  • Others

References: we are preparing a list of scientific research reports with 4073-0039 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4073-0039?
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What is the minimum amount of 4073-0039 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4073-0039
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4073-0039
  • 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 4073-0039 available by request