S762-0705 Screening compound: (8aR)-N~4a~,1-bis(2-methoxyethyl)-2,2-dioxo-N~4a~-(2-thienylmethyl)octahydro-2lambda~6~,1-benzothiazine-4a(2H)-carboxamide

S762-0705 Screening compound: (8aR)-N~4a~,1-bis(2-methoxyethyl)-2,2-dioxo-N~4a~-(2-thienylmethyl)octahydro-2lambda~6~,1-benzothiazine-4a(2H)-carboxamide
S762-0705 Screening compound: (8aR)-N~4a~,1-bis(2-methoxyethyl)-2,2-dioxo-N~4a~-(2-thienylmethyl)octahydro-2lambda~6~,1-benzothiazine-4a(2H)-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound S762-0705
(8aR)-N~4a~,1-bis(2-methoxyethyl)-2,2-dioxo-N~4a~-(2-thienylmethyl)octahydro-2lambda~6~,1-benzothiazine-4a(2H)-carboxamide

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

S762-0705

Molecular Formula

C20H32N2O5S2 (C20 H32 N2 O5 S2)

Compound Name

(8aR)-N~4a~,1-bis(2-methoxyethyl)-2,2-dioxo-N~4a~-(2-thienylmethyl)octahydro-2lambda~6~,1-benzothiazine-4a(2H)-carboxamide

IUPAC name

(4aR8aR)-N1-bis(2-methoxyethyl)-22-dioxo-N-[(thiophen-2-yl)methyl]-octahydro-1H-2lambda61-benzothiazine-4a-carboxamide

SMILES

COCCN(Cc1cccs1)C([C@@](CCCC1)(CC2)[C@H]1N(CCOC)S2(=O)=O)=O

InChI

InChI=1S/C20H32N2O5S2/c1-26-12-10-21(16-17-6-5-14-28-17)19(23)20-8-4-3-7-18(20)22(11-13-27-2)29(24,25)15-9-20/h5-6,14,18H,3-4,7-13,15-16H2,1-2H3/t18-,20-/m0/s1

InChI Key

ZBALCKIEUDOAQI-ICSRJNTNSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

444.62

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

1.724

Distribution Coefficient, logD

1.724

Water Solubility, LogSw

-2.27

Polar Surface Area

65.861

Acid Dissociation Constant (pKa)

21.31

Base Dissociation Constant (pKb)

-2.90

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

75.00

S762-0705 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 S762-0705 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S762-0705?
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What is the minimum amount of S762-0705 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S762-0705
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S762-0705
  • 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 S762-0705 available by request