S740-1331 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]-N'-(2,5-difluorophenyl)urea

S740-1331 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]-N'-(2,5-difluorophenyl)urea
S740-1331 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]-N'-(2,5-difluorophenyl)urea alternative view

Chemical Structure Depiction of ChemDiv screening compound S740-1331
N-[(8S,9aS)-2-(3-methoxypropyl)-1,3,3-trioxooctahydro-1H-3lambda~6~-pyrrolo[2,1-d][1,2,5]thiadiazepin-8-yl]-N'-(2,5-difluorophenyl)urea

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

S740-1331

Molecular Formula

C18H24F2N4O5S (C18 H24 F2 N4 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]-N'-(2,5-difluorophenyl)urea

IUPAC name

3-[(8S9aS)-2-(3-methoxypropyl)-133-trioxo-octahydro-3lambda6-pyrrolo[21-d][125]thiadiazepin-8-yl]-1-(25-difluorophenyl)urea

SMILES

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

InChI

InChI=1S/C18H24F2N4O5S/c1-29-7-2-5-24-17(25)16-10-13(11-23(16)6-8-30(24,27)28)21-18(26)22-15-9-12(19)3-4-14(15)20/h3-4,9,13,16H,2,5-8,10-11H2,1H3,(H2,21,22,26)/t13-,16-/m1/s1

InChI Key

RFYVPXDCCIVBPW-CZUORRHYSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

446.48

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

0.030

Distribution Coefficient, logD

0.028

Water Solubility, LogSw

-2.41

Polar Surface Area

90.070

Acid Dissociation Constant (pKa)

10.50

Base Dissociation Constant (pKb)

5.13

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

55.56

S740-1331 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 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 S740-1331 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S740-1331?
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What is the minimum amount of S740-1331 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S740-1331
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S740-1331
  • 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 S740-1331 available by request