8006-4161 Screening compound: 2-(1,3-benzothiazol-2-ylsulfanyl)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide

8006-4161 Screening compound: 2-(1,3-benzothiazol-2-ylsulfanyl)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide
8006-4161 Screening compound: 2-(1,3-benzothiazol-2-ylsulfanyl)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 8006-4161
2-(1,3-benzothiazol-2-ylsulfanyl)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide

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

8006-4161

Molecular Formula

C18H15N3OS3 (C18 H15 N3 OS3)

Compound Name

2-(1,3-benzothiazol-2-ylsulfanyl)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide

IUPAC name

2-(13-benzothiazol-2-ylsulfanyl)-N-(3-cyano-4567-tetrahydro-1-benzothiophen-2-yl)acetamide

SMILES

N#Cc1c(NC(CSc2nc(cccc3)c3s2)=O)sc2c1CCCC2

InChI

InChI=1S/C18H15N3OS3/c19-9-12-11-5-1-3-7-14(11)24-17(12)21-16(22)10-23-18-20-13-6-2-4-8-15(13)25-18/h2,4,6,8H,1,3,5,7,10H2,(H,21,22)

InChI Key

IOHLHWMONFPKCU-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD00824938

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

385.53

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

4.829

Distribution Coefficient, logD

3.796

Water Solubility, LogSw

-4.89

Polar Surface Area

48.969

Acid Dissociation Constant (pKa)

6.41

Base Dissociation Constant (pKb)

-0.51

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

27.80

8006-4161 in Drug Discovery

Included in Screening Libraries

Antiviral Annotated Library (21441 compounds)

Dark Chemical Matter Library (18430 compounds)

Selective Target Activity Profiling Library (14702 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Included in 1.7M Stock Database

Structure:
  • Pool

References: we are preparing a list of scientific research reports with 8006-4161 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8006-4161?
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What is the minimum amount of 8006-4161 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8006-4161
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8006-4161
  • 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 8006-4161 available by request