SB66-0091 Screening compound: (5aR,8aR)-7-(2-thienylsulfonyl)octahydropyrrolo[3,4-b]azepin-2(1H)-one

SB66-0091 Screening compound: (5aR,8aR)-7-(2-thienylsulfonyl)octahydropyrrolo[3,4-b]azepin-2(1H)-one
SB66-0091 Screening compound: (5aR,8aR)-7-(2-thienylsulfonyl)octahydropyrrolo[3,4-b]azepin-2(1H)-one alternative view

Chemical Structure Depiction of ChemDiv screening compound SB66-0091
(5aR,8aR)-7-(2-thienylsulfonyl)octahydropyrrolo[3,4-b]azepin-2(1H)-one

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

SB66-0091

Molecular Formula

C12H16N2O3S2 (C12 H16 N2 O3 S2)

Compound Name

(5aR,8aR)-7-(2-thienylsulfonyl)octahydropyrrolo[3,4-b]azepin-2(1H)-one

IUPAC name

(5aR8aR)-7-(thiophene-2-sulfonyl)-decahydropyrrolo[34-b]azepin-2-one

SMILES

O=C1N[C@@H](CN(C2)S(c3cccs3)(=O)=O)[C@@H]2CCC1

InChI

InChI=1S/C12H16N2O3S2/c15-11-4-1-3-9-7-14(8-10(9)13-11)19(16,17)12-5-2-6-18-12/h2,5-6,9-10H,1,3-4,7-8H2,(H,13,15)/t9-,10+/m0/s1

InChI Key

QZSUOFGDWBDFCA-VHSXEESVSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

300.4

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

2.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

0.616

Distribution Coefficient, logD

0.616

Water Solubility, LogSw

-2.26

Polar Surface Area

58.962

Acid Dissociation Constant (pKa)

16.47

Base Dissociation Constant (pKb)

-0.88

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

58.33

SB66-0091 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

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

CNS MPO Library (28609 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Nervous system

References: we are preparing a list of scientific research reports with SB66-0091 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound SB66-0091?
Check Price and Availability of SB66-0091, 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 SB66-0091 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for SB66-0091
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for SB66-0091
  • 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 SB66-0091 available by request