S740-0291 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]benzamide

S740-0291 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]benzamide
S740-0291 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]benzamide alternative view

Chemical Structure Depiction of ChemDiv screening compound S740-0291
N-[(8S,9aS)-2-(3-methoxypropyl)-1,3,3-trioxooctahydro-1H-3lambda~6~-pyrrolo[2,1-d][1,2,5]thiadiazepin-8-yl]benzamide

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

S740-0291

Molecular Formula

C18H25N3O5S (C18 H25 N3 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]benzamide

IUPAC name

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

SMILES

COCCCN(C([C@H](C[C@@H](C1)NC(c2ccccc2)=O)N1CC1)=O)S1(=O)=O

InChI

InChI=1S/C18H25N3O5S/c1-26-10-5-8-21-18(23)16-12-15(13-20(16)9-11-27(21,24)25)19-17(22)14-6-3-2-4-7-14/h2-4,6-7,15-16H,5,8-13H2,1H3,(H,19,22)/t15-,16-/m1/s1

InChI Key

FKYJKPYXHNWNHE-HZPDHXFCSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

395.48

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

-0.507

Distribution Coefficient, logD

-0.507

Water Solubility, LogSw

-2.03

Polar Surface Area

81.556

Acid Dissociation Constant (pKa)

13.73

Base Dissociation Constant (pKb)

3.22

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

55.56

S740-0291 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 S740-0291 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S740-0291?
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What is the minimum amount of S740-0291 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S740-0291
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S740-0291
  • 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 S740-0291 available by request