S740-1300 Screening compound: N~1~-[(8S,9aS)-2-(3-methoxypropyl)-1,3,3-trioxooctahydro-1H-3lambda~6~-pyrrolo[2,1-d][1,2,5]thiadiazepin-8-yl]-3-chloro-4-fluorobenzamide

S740-1300 Screening compound: N~1~-[(8S,9aS)-2-(3-methoxypropyl)-1,3,3-trioxooctahydro-1H-3lambda~6~-pyrrolo[2,1-d][1,2,5]thiadiazepin-8-yl]-3-chloro-4-fluorobenzamide
S740-1300 Screening compound: N~1~-[(8S,9aS)-2-(3-methoxypropyl)-1,3,3-trioxooctahydro-1H-3lambda~6~-pyrrolo[2,1-d][1,2,5]thiadiazepin-8-yl]-3-chloro-4-fluorobenzamide alternative view

Chemical Structure Depiction of ChemDiv screening compound S740-1300
N~1~-[(8S,9aS)-2-(3-methoxypropyl)-1,3,3-trioxooctahydro-1H-3lambda~6~-pyrrolo[2,1-d][1,2,5]thiadiazepin-8-yl]-3-chloro-4-fluorobenzamide

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

S740-1300

Molecular Formula

C18H23ClFN3O5S (C18 H23 ClFN3 O5 S)

Compound Name

N~1~-[(8S,9aS)-2-(3-methoxypropyl)-1,3,3-trioxooctahydro-1H-3lambda~6~-pyrrolo[2,1-d][1,2,5]thiadiazepin-8-yl]-3-chloro-4-fluorobenzamide

IUPAC name

N-[(8S9aS)-2-(3-methoxypropyl)-133-trioxo-octahydro-3lambda6-pyrrolo[21-d][125]thiadiazepin-8-yl]-3-chloro-4-fluorobenzamide

SMILES

COCCCN(C([C@H](C[C@@H](C1)NC(c(cc2)cc(Cl)c2F)=O)N1CC1)=O)S1(=O)=O

InChI

InChI=1S/C18H23ClFN3O5S/c1-28-7-2-5-23-18(25)16-10-13(11-22(16)6-8-29(23,26)27)21-17(24)12-3-4-15(20)14(19)9-12/h3-4,9,13,16H,2,5-8,10-11H2,1H3,(H,21,24)/t13-,16+/m0/s1

InChI Key

YRMYAARNJSMOOI-XJKSGUPXSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

447.91

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

0.138

Distribution Coefficient, logD

0.138

Water Solubility, LogSw

-2.91

Polar Surface Area

81.556

Acid Dissociation Constant (pKa)

11.89

Base Dissociation Constant (pKb)

3.22

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

55.56

S740-1300 in Drug Discovery

Included in Screening Libraries

Natural-Product-Based Library (3730 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

Structure:
  • Pool

References: we are preparing a list of scientific research reports with S740-1300 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S740-1300?
Check Price and Availability of S740-1300, 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 S740-1300 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S740-1300
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S740-1300
  • 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 S740-1300 available by request