S740-0640 Screening compound: N-[(8S,9aS)-2-isobutyl-1,3,3-trioxooctahydro-1H-3lambda~6~-pyrrolo[2,1-d][1,2,5]thiadiazepin-8-yl]-3-fluoro-4-methylbenzamide

S740-0640 Screening compound: N-[(8S,9aS)-2-isobutyl-1,3,3-trioxooctahydro-1H-3lambda~6~-pyrrolo[2,1-d][1,2,5]thiadiazepin-8-yl]-3-fluoro-4-methylbenzamide
S740-0640 Screening compound: N-[(8S,9aS)-2-isobutyl-1,3,3-trioxooctahydro-1H-3lambda~6~-pyrrolo[2,1-d][1,2,5]thiadiazepin-8-yl]-3-fluoro-4-methylbenzamide alternative view

Chemical Structure Depiction of ChemDiv screening compound S740-0640
N-[(8S,9aS)-2-isobutyl-1,3,3-trioxooctahydro-1H-3lambda~6~-pyrrolo[2,1-d][1,2,5]thiadiazepin-8-yl]-3-fluoro-4-methylbenzamide

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

S740-0640

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]-3-fluoro-4-methylbenzamide

IUPAC name

N-[(8S9aS)-2-(2-methylpropyl)-133-trioxo-octahydro-3lambda6-pyrrolo[21-d][125]thiadiazepin-8-yl]-3-fluoro-4-methylbenzamide

SMILES

CC(C)CN(C([C@H](C[C@@H](C1)NC(c2cc(F)c(C)cc2)=O)N1CC1)=O)S1(=O)=O

InChI

InChI=1S/C19H26FN3O4S/c1-12(2)10-23-19(25)17-9-15(11-22(17)6-7-28(23,26)27)21-18(24)14-5-4-13(3)16(20)8-14/h4-5,8,12,15,17H,6-7,9-11H2,1-3H3,(H,21,24)/t15-,17-/m1/s1

InChI Key

FQRXHGUYRRKZNG-NVXWUHKLSA-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

5.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

1.400

Distribution Coefficient, logD

1.399

Water Solubility, LogSw

-2.48

Polar Surface Area

73.235

Acid Dissociation Constant (pKa)

12.73

Base Dissociation Constant (pKb)

3.94

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

57.90

S740-0640 in Drug Discovery

Included in Screening Libraries

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

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 S740-0640 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S740-0640?
Check Price and Availability of S740-0640, 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 S740-0640 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S740-0640
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S740-0640
  • 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 S740-0640 available by request