S997-0847 Screening compound: 1-[7a-(methoxymethyl)-5-(thiophene-3-carbonyl)-octahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]ethan-1-one

S997-0847 Screening compound: 1-[7a-(methoxymethyl)-5-(thiophene-3-carbonyl)-octahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]ethan-1-one
S997-0847 Screening compound: 1-[7a-(methoxymethyl)-5-(thiophene-3-carbonyl)-octahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]ethan-1-one alternative view

Chemical Structure Depiction of ChemDiv screening compound S997-0847
1-[7a-(methoxymethyl)-5-(thiophene-3-carbonyl)-octahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]ethan-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

S997-0847

Molecular Formula

C16H22N2O3S (C16 H22 N2 O3 S)

Compound Name

1-[7a-(methoxymethyl)-5-(thiophene-3-carbonyl)-octahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]ethan-1-one

IUPAC name

1-[(3aS7aS)-7a-(methoxymethyl)-5-(thiophene-3-carbonyl)-octahydro-1H-pyrrolo[34-c]pyridin-2-yl]ethan-1-one

SMILES

CC(N(C1)C[C@@](COC)(CC2)[C@H]1CN2C(c1cscc1)=O)=O

InChI

InChI=1S/C16H22N2O3S/c1-12(19)18-8-14-7-17(15(20)13-3-6-22-9-13)5-4-16(14,10-18)11-21-2/h3,6,9,14H,4-5,7-8,10-11H2,1-2H3/t14-,16+/m0/s1

InChI Key

QQNJXZGBBKOLKM-GOEBONIOSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

322.43

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

0.785

Distribution Coefficient, logD

0.785

Water Solubility, LogSw

-1.84

Polar Surface Area

43.611

Acid Dissociation Constant (pKa)

24.63

Base Dissociation Constant (pKb)

0.79

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

62.50

S997-0847 in Drug Discovery

Included in Screening Libraries

CNS MPO Library (28609 compounds)

Soluble Diversity Library (15920 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Nervous system

References: we are preparing a list of scientific research reports with S997-0847 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S997-0847?
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What is the minimum amount of S997-0847 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S997-0847
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S997-0847
  • 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 S997-0847 available by request