S740-0656 Screening compound: N-[(8S,9aS)-2-isobutyl-1,3,3-trioxooctahydro-1H-3lambda~6~-pyrrolo[2,1-d][1,2,5]thiadiazepin-8-yl]-2-(3-fluorophenyl)acetamide

S740-0656 Screening compound: N-[(8S,9aS)-2-isobutyl-1,3,3-trioxooctahydro-1H-3lambda~6~-pyrrolo[2,1-d][1,2,5]thiadiazepin-8-yl]-2-(3-fluorophenyl)acetamide
S740-0656 Screening compound: N-[(8S,9aS)-2-isobutyl-1,3,3-trioxooctahydro-1H-3lambda~6~-pyrrolo[2,1-d][1,2,5]thiadiazepin-8-yl]-2-(3-fluorophenyl)acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound S740-0656
N-[(8S,9aS)-2-isobutyl-1,3,3-trioxooctahydro-1H-3lambda~6~-pyrrolo[2,1-d][1,2,5]thiadiazepin-8-yl]-2-(3-fluorophenyl)acetamide

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

S740-0656

Molecular Formula

C19H26FN3O4S (C19 H26 FN3 O4 S)

Compound Name

N-[(8S,9aS)-2-isobutyl-1,3,3-trioxooctahydro-1H-3lambda~6~-pyrrolo[2,1-d][1,2,5]thiadiazepin-8-yl]-2-(3-fluorophenyl)acetamide

IUPAC name

N-[(8S9aS)-2-(2-methylpropyl)-133-trioxo-octahydro-3lambda6-pyrrolo[21-d][125]thiadiazepin-8-yl]-2-(3-fluorophenyl)acetamide

SMILES

CC(C)CN(C([C@H](C[C@@H](C1)NC(Cc2cc(F)ccc2)=O)N1CC1)=O)S1(=O)=O

InChI

InChI=1S/C19H26FN3O4S/c1-13(2)11-23-19(25)17-10-16(12-22(17)6-7-28(23,26)27)21-18(24)9-14-4-3-5-15(20)8-14/h3-5,8,13,16-17H,6-7,9-12H2,1-2H3,(H,21,24)/t16-,17-/m1/s1

InChI Key

KHQKDMVASMHMNL-IAGOWNOFSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

411.5

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

0.742

Distribution Coefficient, logD

0.741

Water Solubility, LogSw

-2.39

Polar Surface Area

73.022

Acid Dissociation Constant (pKa)

14.61

Base Dissociation Constant (pKb)

4.83

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

57.90

S740-0656 in Drug Discovery

Included in Screening Libraries

Natural-Product-Based Library (3730 compounds)

Neurotransmitter Transporter Inhibitors Library (11024 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

Structure:
  • Pool
Therapeutical areas:
  • Nervous system
Targets:
  • GPCR
  • Ion Channels

References: we are preparing a list of scientific research reports with S740-0656 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S740-0656?
Check Price and Availability of S740-0656, 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 S740-0656 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S740-0656
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S740-0656
  • 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 S740-0656 available by request