S740-0254 Screening compound: N-[(8S,9aS)-2-(3-methoxypropyl)-1,3,3-trioxooctahydro-1H-3lambda~6~-pyrrolo[2,1-d][1,2,5]thiadiazepin-8-yl]-5-fluoro-2-pyridinecarboxamide

S740-0254 Screening compound: N-[(8S,9aS)-2-(3-methoxypropyl)-1,3,3-trioxooctahydro-1H-3lambda~6~-pyrrolo[2,1-d][1,2,5]thiadiazepin-8-yl]-5-fluoro-2-pyridinecarboxamide
S740-0254 Screening compound: N-[(8S,9aS)-2-(3-methoxypropyl)-1,3,3-trioxooctahydro-1H-3lambda~6~-pyrrolo[2,1-d][1,2,5]thiadiazepin-8-yl]-5-fluoro-2-pyridinecarboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound S740-0254
N-[(8S,9aS)-2-(3-methoxypropyl)-1,3,3-trioxooctahydro-1H-3lambda~6~-pyrrolo[2,1-d][1,2,5]thiadiazepin-8-yl]-5-fluoro-2-pyridinecarboxamide

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

S740-0254

Molecular Formula

C17H23FN4O5S (C17 H23 FN4 O5 S)

Compound Name

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

IUPAC name

N-[(8S9aS)-2-(3-methoxypropyl)-133-trioxo-octahydro-3lambda6-pyrrolo[21-d][125]thiadiazepin-8-yl]-5-fluoropyridine-2-carboxamide

SMILES

COCCCN(C([C@H](C[C@@H](C1)NC(c(cc2)ncc2F)=O)N1CC1)=O)S1(=O)=O

InChI

InChI=1S/C17H23FN4O5S/c1-27-7-2-5-22-17(24)15-9-13(11-21(15)6-8-28(22,25)26)20-16(23)14-4-3-12(18)10-19-14/h3-4,10,13,15H,2,5-9,11H2,1H3,(H,20,23)/t13-,15-/m1/s1

InChI Key

ZCEDRANVEXHCFS-UKRRQHHQSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

414.46

Hydrogen Bond Acceptors Count

11.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

-0.812

Distribution Coefficient, logD

-0.812

Water Solubility, LogSw

-2.00

Polar Surface Area

90.693

Acid Dissociation Constant (pKa)

12.64

Base Dissociation Constant (pKb)

3.56

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

58.82

S740-0254 in Drug Discovery

Included in Screening Libraries

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

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with S740-0254 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S740-0254?
Check Price and Availability of S740-0254, 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 S740-0254 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S740-0254
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S740-0254
  • 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 S740-0254 available by request