S740-0963 Screening compound: N~1~-[(8S,9aS)-1,3,3-trioxo-2-propyloctahydro-1H-3lambda~6~-pyrrolo[2,1-d][1,2,5]thiadiazepin-8-yl]-2,5-difluorobenzamide

S740-0963 Screening compound: N~1~-[(8S,9aS)-1,3,3-trioxo-2-propyloctahydro-1H-3lambda~6~-pyrrolo[2,1-d][1,2,5]thiadiazepin-8-yl]-2,5-difluorobenzamide
S740-0963 Screening compound: N~1~-[(8S,9aS)-1,3,3-trioxo-2-propyloctahydro-1H-3lambda~6~-pyrrolo[2,1-d][1,2,5]thiadiazepin-8-yl]-2,5-difluorobenzamide alternative view

Chemical Structure Depiction of ChemDiv screening compound S740-0963
N~1~-[(8S,9aS)-1,3,3-trioxo-2-propyloctahydro-1H-3lambda~6~-pyrrolo[2,1-d][1,2,5]thiadiazepin-8-yl]-2,5-difluorobenzamide

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

S740-0963

Molecular Formula

C17H21F2N3O4S (C17 H21 F2 N3 O4 S)

Compound Name

N~1~-[(8S,9aS)-1,3,3-trioxo-2-propyloctahydro-1H-3lambda~6~-pyrrolo[2,1-d][1,2,5]thiadiazepin-8-yl]-2,5-difluorobenzamide

IUPAC name

N-[(8S9aS)-133-trioxo-2-propyl-octahydro-3lambda6-pyrrolo[21-d][125]thiadiazepin-8-yl]-25-difluorobenzamide

SMILES

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

InChI

InChI=1S/C17H21F2N3O4S/c1-2-5-22-17(24)15-9-12(10-21(15)6-7-27(22,25)26)20-16(23)13-8-11(18)3-4-14(13)19/h3-4,8,12,15H,2,5-7,9-10H2,1H3,(H,20,23)/t12-,15-/m1/s1

InChI Key

FKRYLIVYDNZRFC-IUODEOHRSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

401.43

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

0.936

Distribution Coefficient, logD

0.936

Water Solubility, LogSw

-2.58

Polar Surface Area

73.213

Acid Dissociation Constant (pKa)

11.89

Base Dissociation Constant (pKb)

3.22

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

52.94

S740-0963 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 S740-0963 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S740-0963?
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What is the minimum amount of S740-0963 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S740-0963
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S740-0963
  • 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 S740-0963 available by request