S762-0707 Screening compound: (8aR)-1-(2-methoxyethyl)-2,2-dioxo-N~4a~-[4-(1-pyrrolidinylmethyl)phenyl]octahydro-2lambda~6~,1-benzothiazine-4a(2H)-carboxamide

S762-0707 Screening compound: (8aR)-1-(2-methoxyethyl)-2,2-dioxo-N~4a~-[4-(1-pyrrolidinylmethyl)phenyl]octahydro-2lambda~6~,1-benzothiazine-4a(2H)-carboxamide
S762-0707 Screening compound: (8aR)-1-(2-methoxyethyl)-2,2-dioxo-N~4a~-[4-(1-pyrrolidinylmethyl)phenyl]octahydro-2lambda~6~,1-benzothiazine-4a(2H)-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound S762-0707
(8aR)-1-(2-methoxyethyl)-2,2-dioxo-N~4a~-[4-(1-pyrrolidinylmethyl)phenyl]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

S762-0707

Molecular Formula

C23H35N3O4S (C23 H35 N3 O4 S)

Compound Name

(8aR)-1-(2-methoxyethyl)-2,2-dioxo-N~4a~-[4-(1-pyrrolidinylmethyl)phenyl]octahydro-2lambda~6~,1-benzothiazine-4a(2H)-carboxamide

IUPAC name

(4aR8aR)-1-(2-methoxyethyl)-22-dioxo-N-{4-[(pyrrolidin-1-yl)methyl]phenyl}-octahydro-1H-2lambda61-benzothiazine-4a-carboxamide

SMILES

COCCN([C@@H](CCCC1)[C@]1(CC1)C(Nc2ccc(CN3CCCC3)cc2)=O)S1(=O)=O

InChI

InChI=1S/C23H35N3O4S/c1-30-16-15-26-21-6-2-3-11-23(21,12-17-31(26,28)29)22(27)24-20-9-7-19(8-10-20)18-25-13-4-5-14-25/h7-10,21H,2-6,11-18H2,1H3,(H,24,27)/t21-,23-/m0/s1

InChI Key

LGGFEALQWVEOMI-GMAHTHKFSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

449.61

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

2.063

Distribution Coefficient, logD

0.052

Water Solubility, LogSw

-2.73

Polar Surface Area

67.500

Acid Dissociation Constant (pKa)

11.05

Base Dissociation Constant (pKb)

9.41

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

69.57

S762-0707 in Drug Discovery

Included in Screening Libraries

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 S762-0707 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S762-0707?
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What is the minimum amount of S762-0707 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S762-0707
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S762-0707
  • 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 S762-0707 available by request