S740-0727 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-(4-methoxyphenyl)acetamide

S740-0727 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-(4-methoxyphenyl)acetamide
S740-0727 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-(4-methoxyphenyl)acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound S740-0727
N-[(8S,9aS)-2-(2-methoxyethyl)-1,3,3-trioxooctahydro-1H-3lambda~6~-pyrrolo[2,1-d][1,2,5]thiadiazepin-8-yl]-2-(4-methoxyphenyl)acetamide

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

S740-0727

Molecular Formula

C19H27N3O6S (C19 H27 N3 O6 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-(4-methoxyphenyl)acetamide

IUPAC name

N-[(8S9aS)-2-(2-methoxyethyl)-133-trioxo-octahydro-3lambda6-pyrrolo[21-d][125]thiadiazepin-8-yl]-2-(4-methoxyphenyl)acetamide

SMILES

COCCN(C([C@H](C[C@@H](C1)NC(Cc(cc2)ccc2OC)=O)N1CC1)=O)S1(=O)=O

InChI

InChI=1S/C19H27N3O6S/c1-27-9-7-22-19(24)17-12-15(13-21(17)8-10-29(22,25)26)20-18(23)11-14-3-5-16(28-2)6-4-14/h3-6,15,17H,7-13H2,1-2H3,(H,20,23)/t15-,17-/m1/s1

InChI Key

RHEZCSWOVUVWFD-NVXWUHKLSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

425.51

Hydrogen Bond Acceptors Count

11.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

-0.799

Distribution Coefficient, logD

-0.799

Water Solubility, LogSw

-2.02

Polar Surface Area

88.886

Acid Dissociation Constant (pKa)

14.61

Base Dissociation Constant (pKb)

3.51

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

57.90

S740-0727 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

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 S740-0727 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S740-0727?
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What is the minimum amount of S740-0727 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S740-0727
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S740-0727
  • 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 S740-0727 available by request