S987-0521 Screening compound: 1-[3a-(hydroxymethyl)-5-[2-(thiophen-2-yl)acetyl]-octahydropyrrolo[3,4-c]pyrrol-2-yl]-2-methylpropan-1-one

S987-0521 Screening compound: 1-[3a-(hydroxymethyl)-5-[2-(thiophen-2-yl)acetyl]-octahydropyrrolo[3,4-c]pyrrol-2-yl]-2-methylpropan-1-one
S987-0521 Screening compound: 1-[3a-(hydroxymethyl)-5-[2-(thiophen-2-yl)acetyl]-octahydropyrrolo[3,4-c]pyrrol-2-yl]-2-methylpropan-1-one alternative view

Chemical Structure Depiction of ChemDiv screening compound S987-0521
1-[3a-(hydroxymethyl)-5-[2-(thiophen-2-yl)acetyl]-octahydropyrrolo[3,4-c]pyrrol-2-yl]-2-methylpropan-1-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

S987-0521

Molecular Formula

C17H24N2O3S (C17 H24 N2 O3 S)

Compound Name

1-[3a-(hydroxymethyl)-5-[2-(thiophen-2-yl)acetyl]-octahydropyrrolo[3,4-c]pyrrol-2-yl]-2-methylpropan-1-one

IUPAC name

1-[(3aS6aS)-3a-(hydroxymethyl)-5-[2-(thiophen-2-yl)acetyl]-octahydropyrrolo[34-c]pyrrol-2-yl]-2-methylpropan-1-one

SMILES

CC(C)C(N1C[C@](CO)(CN(C2)C(Cc3cccs3)=O)[C@H]2C1)=O

InChI

InChI=1S/C17H24N2O3S/c1-12(2)16(22)19-8-13-7-18(9-17(13,10-19)11-20)15(21)6-14-4-3-5-23-14/h3-5,12-13,20H,6-11H2,1-2H3/t13-,17-/m0/s1

InChI Key

MTUOLBBQTORZCI-GUYCJALGSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

336.46

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

1.030

Distribution Coefficient, logD

1.030

Water Solubility, LogSw

-1.94

Polar Surface Area

51.607

Acid Dissociation Constant (pKa)

16.48

Base Dissociation Constant (pKb)

9.71

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

64.71

S987-0521 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)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Nervous system

References: we are preparing a list of scientific research reports with S987-0521 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S987-0521?
Check Price and Availability of S987-0521, 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 S987-0521 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S987-0521
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S987-0521
  • 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 S987-0521 available by request