D512-0043F Screening compound: (4aR,7aS)-4-isopentyl-1-(3-methylphenyl)hexahydro-1H-6lambda~6~-thieno[3,4-b]pyrazine-2,6,6-trione

D512-0043F Screening compound: (4aR,7aS)-4-isopentyl-1-(3-methylphenyl)hexahydro-1H-6lambda~6~-thieno[3,4-b]pyrazine-2,6,6-trione
D512-0043F Screening compound: (4aR,7aS)-4-isopentyl-1-(3-methylphenyl)hexahydro-1H-6lambda~6~-thieno[3,4-b]pyrazine-2,6,6-trione alternative view

Chemical Structure Depiction of ChemDiv screening compound D512-0043F
(4aR,7aS)-4-isopentyl-1-(3-methylphenyl)hexahydro-1H-6lambda~6~-thieno[3,4-b]pyrazine-2,6,6-trione

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

D512-0043F

Molecular Formula

C18H26N2O3S (C18 H26 N2 O3 S)

Compound Name

(4aR,7aS)-4-isopentyl-1-(3-methylphenyl)hexahydro-1H-6lambda~6~-thieno[3,4-b]pyrazine-2,6,6-trione

IUPAC name

(4aR7aS)-4-(3-methylbutyl)-1-(3-methylphenyl)-octahydro-6lambda6-thieno[34-b]pyrazine-266-trione

SMILES

CC(C)CCN(CC1=O)[C@H](CS(C2)(=O)=O)[C@H]2N1c1cc(C)ccc1

InChI

InChI=1S/C18H26N2O3S/c1-13(2)7-8-19-10-18(21)20(15-6-4-5-14(3)9-15)17-12-24(22,23)11-16(17)19/h4-6,9,13,16-17H,7-8,10-12H2,1-3H3/t16-,17+/m0/s1

InChI Key

DHNJXXXNIVJNHB-DLBZAZTESA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

350.48

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

1.846

Distribution Coefficient, logD

1.846

Water Solubility, LogSw

-2.45

Polar Surface Area

47.169

Acid Dissociation Constant (pKa)

19.35

Base Dissociation Constant (pKb)

0.38

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

61.11

D512-0043F in Drug Discovery

Included in Screening Libraries

RAR (Nuclear receptors) Ligands Library (6524 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Respiratory tract
  • Eye
  • Male
  • Female
  • Hemic and lymphatic
  • Congenital
  • Skin
  • Endocrine
  • Immune system
Targets:
  • Nuclear receptors
Mechanism of action:
  • Receptor's ligands

References: we are preparing a list of scientific research reports with D512-0043F chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D512-0043F?
Check Price and Availability of D512-0043F, 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 D512-0043F you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D512-0043F
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D512-0043F
  • 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 D512-0043F available by request