S740-0703 Screening compound: N-[(8S,9aS)-2-(2-methoxyethyl)-1,3,3-trioxooctahydro-1H-3lambda~6~-pyrrolo[2,1-d][1,2,5]thiadiazepin-8-yl]-2,5-difluorobenzamide

S740-0703 Screening compound: N-[(8S,9aS)-2-(2-methoxyethyl)-1,3,3-trioxooctahydro-1H-3lambda~6~-pyrrolo[2,1-d][1,2,5]thiadiazepin-8-yl]-2,5-difluorobenzamide
S740-0703 Screening compound: N-[(8S,9aS)-2-(2-methoxyethyl)-1,3,3-trioxooctahydro-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 S740-0703
N-[(8S,9aS)-2-(2-methoxyethyl)-1,3,3-trioxooctahydro-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

S740-0703

Molecular Formula

C17H21F2N3O5S (C17 H21 F2 N3 O5 S)

Compound Name

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

IUPAC name

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

SMILES

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

InChI

InChI=1S/C17H21F2N3O5S/c1-27-6-4-22-17(24)15-9-12(10-21(15)5-7-28(22,25)26)20-16(23)13-8-11(18)2-3-14(13)19/h2-3,8,12,15H,4-7,9-10H2,1H3,(H,20,23)/t12-,15-/m1/s1

InChI Key

DNHKBXGKLMXJBP-IUODEOHRSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

417.43

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

0.016

Distribution Coefficient, logD

0.016

Water Solubility, LogSw

-2.53

Polar Surface Area

81.556

Acid Dissociation Constant (pKa)

11.89

Base Dissociation Constant (pKb)

2.62

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

52.94

S740-0703 in Drug Discovery

Included in Screening Libraries

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 S740-0703 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S740-0703?
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What is the minimum amount of S740-0703 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S740-0703
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S740-0703
  • 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 S740-0703 available by request