S740-0629 Screening compound: N-[(8S,9aS)-2-isobutyl-1,3,3-trioxooctahydro-1H-3lambda~6~-pyrrolo[2,1-d][1,2,5]thiadiazepin-8-yl]-3-thiophenecarboxamide

S740-0629 Screening compound: N-[(8S,9aS)-2-isobutyl-1,3,3-trioxooctahydro-1H-3lambda~6~-pyrrolo[2,1-d][1,2,5]thiadiazepin-8-yl]-3-thiophenecarboxamide
S740-0629 Screening compound: N-[(8S,9aS)-2-isobutyl-1,3,3-trioxooctahydro-1H-3lambda~6~-pyrrolo[2,1-d][1,2,5]thiadiazepin-8-yl]-3-thiophenecarboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound S740-0629
N-[(8S,9aS)-2-isobutyl-1,3,3-trioxooctahydro-1H-3lambda~6~-pyrrolo[2,1-d][1,2,5]thiadiazepin-8-yl]-3-thiophenecarboxamide

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

S740-0629

Molecular Formula

C16H23N3O4S2 (C16 H23 N3 O4 S2)

Compound Name

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

IUPAC name

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

SMILES

CC(C)CN(C([C@H](C[C@@H](C1)NC(c2cscc2)=O)N1CC1)=O)S1(=O)=O

InChI

InChI=1S/C16H23N3O4S2/c1-11(2)8-19-16(21)14-7-13(9-18(14)4-6-25(19,22)23)17-15(20)12-3-5-24-10-12/h3,5,10-11,13-14H,4,6-9H2,1-2H3,(H,17,20)/t13-,14-/m1/s1

InChI Key

BWWWKBWHTALKHY-ZIAGYGMSSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

385.51

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

0.495

Distribution Coefficient, logD

0.495

Water Solubility, LogSw

-2.27

Polar Surface Area

74.253

Acid Dissociation Constant (pKa)

14.71

Base Dissociation Constant (pKb)

3.94

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

62.50

S740-0629 in Drug Discovery

Included in Screening Libraries

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 S740-0629 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S740-0629?
Check Price and Availability of S740-0629, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of S740-0629 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S740-0629
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S740-0629
  • 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 S740-0629 available by request