4271-0012 Screening compound: 2-methyl-N-phenyl-5,6-dihydro-1,4-oxathiine-3-carboxamide

4271-0012 Screening compound: 2-methyl-N-phenyl-5,6-dihydro-1,4-oxathiine-3-carboxamide
4271-0012 Screening compound: 2-methyl-N-phenyl-5,6-dihydro-1,4-oxathiine-3-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 4271-0012
2-methyl-N-phenyl-5,6-dihydro-1,4-oxathiine-3-carboxamide

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

4271-0012

Molecular Formula

C12H13NO2S (C12 H13 NO2 S)

Compound Name

2-methyl-N-phenyl-5,6-dihydro-1,4-oxathiine-3-carboxamide

IUPAC name

2-methyl-N-phenyl-56-dihydro-14-oxathiine-3-carboxamide

SMILES

CC1=C(C(Nc2ccccc2)=O)SCCO1

InChI

InChI=1S/C12H13NO2S/c1-9-11(16-8-7-15-9)12(14)13-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,13,14)

InChI Key

GYSSRZJIHXQEHQ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD00055403

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

235.31

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

3

Partition Coefficient, logP

1.536

Distribution Coefficient, logD

1.533

Water Solubility, LogSw

-2.75

Polar Surface Area

31.600

Acid Dissociation Constant (pKa)

9.58

Base Dissociation Constant (pKb)

3.68

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

25.00

4271-0012 in Drug Discovery

Included in Screening Libraries

Antiviral Annotated Library (21441 compounds)

Fragments Library (11262 compounds)

Human Kinases Annotated Library (2415 compounds)

Soluble Diversity Library (15920 compounds)

Included in 1.7M Stock Database

Structure:
  • Fragments

References: we are preparing a list of scientific research reports with 4271-0012 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4271-0012?
Check Price and Availability of 4271-0012, 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 4271-0012 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4271-0012
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4271-0012
  • 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 4271-0012 available by request