S762-1008 Screening compound: (8aR)-1-benzyl-2,2-dioxo-N~4a~-(3-thienylmethyl)octahydro-2lambda~6~,1-benzothiazine-4a(2H)-carboxamide

S762-1008 Screening compound: (8aR)-1-benzyl-2,2-dioxo-N~4a~-(3-thienylmethyl)octahydro-2lambda~6~,1-benzothiazine-4a(2H)-carboxamide
S762-1008 Screening compound: (8aR)-1-benzyl-2,2-dioxo-N~4a~-(3-thienylmethyl)octahydro-2lambda~6~,1-benzothiazine-4a(2H)-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound S762-1008
(8aR)-1-benzyl-2,2-dioxo-N~4a~-(3-thienylmethyl)octahydro-2lambda~6~,1-benzothiazine-4a(2H)-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

S762-1008

Molecular Formula

C21H26N2O3S2 (C21 H26 N2 O3 S2)

Compound Name

(8aR)-1-benzyl-2,2-dioxo-N~4a~-(3-thienylmethyl)octahydro-2lambda~6~,1-benzothiazine-4a(2H)-carboxamide

IUPAC name

(4aR8aR)-1-benzyl-22-dioxo-N-[(thiophen-3-yl)methyl]-octahydro-1H-2lambda61-benzothiazine-4a-carboxamide

SMILES

O=C([C@@](CCCC1)(CC2)[C@H]1N(Cc1ccccc1)S2(=O)=O)NCc1cscc1

InChI

InChI=1S/C21H26N2O3S2/c24-20(22-14-18-9-12-27-16-18)21-10-5-4-8-19(21)23(28(25,26)13-11-21)15-17-6-2-1-3-7-17/h1-3,6-7,9,12,16,19H,4-5,8,10-11,13-15H2,(H,22,24)/t19-,21-/m0/s1

InChI Key

YMTXAPYYPOUUPB-FPOVZHCZSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

418.58

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

3.121

Distribution Coefficient, logD

3.121

Water Solubility, LogSw

-3.44

Polar Surface Area

57.150

Acid Dissociation Constant (pKa)

12.51

Base Dissociation Constant (pKb)

-2.30

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

47.62

S762-1008 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

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

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with S762-1008 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S762-1008?
Check Price and Availability of S762-1008, 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 S762-1008 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S762-1008
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S762-1008
  • 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 S762-1008 available by request