E135-0568 Screening compound: N~3~-[3-(aminocarbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-5-(4-fluorophenyl)-2-methyl-1,1-dioxo-1,2-dihydro-1lambda~6~,2,6-thiadiazine-3-carboxamide

E135-0568 Screening compound: N~3~-[3-(aminocarbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-5-(4-fluorophenyl)-2-methyl-1,1-dioxo-1,2-dihydro-1lambda~6~,2,6-thiadiazine-3-carboxamide
E135-0568 Screening compound: N~3~-[3-(aminocarbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-5-(4-fluorophenyl)-2-methyl-1,1-dioxo-1,2-dihydro-1lambda~6~,2,6-thiadiazine-3-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound E135-0568
N~3~-[3-(aminocarbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-5-(4-fluorophenyl)-2-methyl-1,1-dioxo-1,2-dihydro-1lambda~6~,2,6-thiadiazine-3-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

E135-0568

Molecular Formula

C20H19FN4O4S2 (C20 H19 FN4 O4 S2)

Compound Name

N~3~-[3-(aminocarbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-5-(4-fluorophenyl)-2-methyl-1,1-dioxo-1,2-dihydro-1lambda~6~,2,6-thiadiazine-3-carboxamide

IUPAC name

N-(3-carbamoyl-4567-tetrahydro-1-benzothiophen-2-yl)-5-(4-fluorophenyl)-2-methyl-11-dioxo-2H-1lambda626-thiadiazine-3-carboxamide

SMILES

CN(C(C(Nc1c(C(N)=O)c(CCCC2)c2s1)=O)=CC(c(cc1)ccc1F)=N1)S1(=O)=O

InChI

InChI=1S/C20H19FN4O4S2/c1-25-15(10-14(24-31(25,28)29)11-6-8-12(21)9-7-11)19(27)23-20-17(18(22)26)13-4-2-3-5-16(13)30-20/h6-10H,2-5H2,1H3,(H2,22,26)(H,23,27)

InChI Key

UHHIJFGQOGABED-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD09783616

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

462.53

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

1.845

Distribution Coefficient, logD

-2.810

Water Solubility, LogSw

-2.57

Polar Surface Area

102.092

Acid Dissociation Constant (pKa)

2.74

Base Dissociation Constant (pKb)

-2.83

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

25.00

E135-0568 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

Targeted Diversity Library (40567 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with E135-0568 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound E135-0568?
Check Price and Availability of E135-0568, 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 E135-0568 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for E135-0568
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for E135-0568
  • 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 E135-0568 available by request