3237-0168 Screening compound: N-methyl-N-{[(2Z)-3-oxo-2,3-dihydro-1-benzothiophen-2-ylidene]methyl}propanamide

3237-0168 Screening compound: N-methyl-N-{[(2Z)-3-oxo-2,3-dihydro-1-benzothiophen-2-ylidene]methyl}propanamide
3237-0168 Screening compound: N-methyl-N-{[(2Z)-3-oxo-2,3-dihydro-1-benzothiophen-2-ylidene]methyl}propanamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 3237-0168
N-methyl-N-{[(2Z)-3-oxo-2,3-dihydro-1-benzothiophen-2-ylidene]methyl}propanamide

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

3237-0168

Molecular Formula

C13H13NO2S (C13 H13 NO2 S)

Compound Name

N-methyl-N-{[(2Z)-3-oxo-2,3-dihydro-1-benzothiophen-2-ylidene]methyl}propanamide

IUPAC name

N-methyl-N-{[(2Z)-3-oxo-23-dihydro-1-benzothiophen-2-ylidene]methyl}propanamide

SMILES

CCC(N(C)/C=C1\Sc(cccc2)c2C1=O)=O

InChI

InChI=1S/C13H13NO2S/c1-3-12(15)14(2)8-11-13(16)9-6-4-5-7-10(9)17-11/h4-8H,3H2,1-2H3

InChI Key

GRUBXNOZRDXRIR-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01946088

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

247.32

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

3

Partition Coefficient, logP

1.696

Distribution Coefficient, logD

1.696

Water Solubility, LogSw

-2.62

Polar Surface Area

30.176

Acid Dissociation Constant (pKa)

22.13

Base Dissociation Constant (pKb)

1.60

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

23.10

3237-0168 in Drug Discovery

Included in Screening Libraries

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

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 3237-0168 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3237-0168?
Check Price and Availability of 3237-0168, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of 3237-0168 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3237-0168
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3237-0168
  • 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 3237-0168 available by request