3214-0042 Screening compound: 2-(1-hydroxy-3-oxo-1,2,3,4-tetrahydro-1,2,4-benzotriazin-2-yl)-4H,5H,6H,7H,8H,9H-cycloocta[b]thiophene-3-carbonitrile

3214-0042 Screening compound: 2-(1-hydroxy-3-oxo-1,2,3,4-tetrahydro-1,2,4-benzotriazin-2-yl)-4H,5H,6H,7H,8H,9H-cycloocta[b]thiophene-3-carbonitrile
3214-0042 Screening compound: 2-(1-hydroxy-3-oxo-1,2,3,4-tetrahydro-1,2,4-benzotriazin-2-yl)-4H,5H,6H,7H,8H,9H-cycloocta[b]thiophene-3-carbonitrile alternative view

Chemical Structure Depiction of ChemDiv screening compound 3214-0042
2-(1-hydroxy-3-oxo-1,2,3,4-tetrahydro-1,2,4-benzotriazin-2-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

3214-0042

Molecular Formula

C18H18N4O2S (C18 H18 N4 O2 S)

Compound Name

2-(1-hydroxy-3-oxo-1,2,3,4-tetrahydro-1,2,4-benzotriazin-2-yl)-4H,5H,6H,7H,8H,9H-cycloocta[b]thiophene-3-carbonitrile

IUPAC name

2-(1-hydroxy-3-oxo-1234-tetrahydro-124-benzotriazin-2-yl)-4H5H6H7H8H9H-cycloocta[b]thiophene-3-carbonitrile

SMILES

N#Cc1c(N(C(Nc2c3cccc2)=O)N3O)sc2c1CCCCCC2

InChI

InChI=1S/C18H18N4O2S/c19-11-13-12-7-3-1-2-4-10-16(12)25-17(13)21-18(23)20-14-8-5-6-9-15(14)22(21)24/h5-6,8-9,24H,1-4,7,10H2,(H,20,23)

InChI Key

NRXLIAAAKNANIF-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02182751

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

354.43

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

2.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

4.153

Distribution Coefficient, logD

4.014

Water Solubility, LogSw

-4.36

Polar Surface Area

66.992

Acid Dissociation Constant (pKa)

7.82

Base Dissociation Constant (pKb)

-3.94

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

33.30

3214-0042 in Drug Discovery

Included in Screening Libraries

Anti-infective Library (19449 compounds)

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Infections
  • Immune system
  • animal

References: we are preparing a list of scientific research reports with 3214-0042 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3214-0042?
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What is the minimum amount of 3214-0042 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3214-0042
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3214-0042
  • 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 3214-0042 available by request