Y040-8701 Screening compound: N~1~-(1,1-dioxo-2,3-dihydro-1H-1lambda~6~-thiophen-3-yl)-3-[4-oxo-1,2,3-benzotriazin-3(4H)-yl]propanamide

Y040-8701 Screening compound: N~1~-(1,1-dioxo-2,3-dihydro-1H-1lambda~6~-thiophen-3-yl)-3-[4-oxo-1,2,3-benzotriazin-3(4H)-yl]propanamide
Y040-8701 Screening compound: N~1~-(1,1-dioxo-2,3-dihydro-1H-1lambda~6~-thiophen-3-yl)-3-[4-oxo-1,2,3-benzotriazin-3(4H)-yl]propanamide alternative view

Chemical Structure Depiction of ChemDiv screening compound Y040-8701
N~1~-(1,1-dioxo-2,3-dihydro-1H-1lambda~6~-thiophen-3-yl)-3-[4-oxo-1,2,3-benzotriazin-3(4H)-yl]propanamide

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

Y040-8701

Molecular Formula

C14H14N4O4S (C14 H14 N4 O4 S)

Compound Name

N~1~-(1,1-dioxo-2,3-dihydro-1H-1lambda~6~-thiophen-3-yl)-3-[4-oxo-1,2,3-benzotriazin-3(4H)-yl]propanamide

IUPAC name

N-(11-dioxo-23-dihydro-1lambda6-thiophen-3-yl)-3-(4-oxo-34-dihydro-123-benzotriazin-3-yl)propanamide

SMILES

O=C(CCN1N=Nc(cccc2)c2C1=O)NC(C1)C=CS1(=O)=O

InChI

InChI=1S/C14H14N4O4S/c19-13(15-10-6-8-23(21,22)9-10)5-7-18-14(20)11-3-1-2-4-12(11)16-17-18/h1-4,6,8,10H,5,7,9H2,(H,15,19)/t10-/m0/s1

InChI Key

ZWBKVOJTQBOMAE-JTQLQIEISA-N

MDL Number (MFCD)

MFCD08747410

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

334.36

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

0.079

Distribution Coefficient, logD

0.079

Water Solubility, LogSw

-2.36

Polar Surface Area

93.545

Acid Dissociation Constant (pKa)

13.59

Base Dissociation Constant (pKb)

0.26

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

28.60

Y040-8701 in Drug Discovery

Included in Screening Libraries

Soluble Diversity Library (15920 compounds)

?ysteine Targeted Covalent Library (39471 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with Y040-8701 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound Y040-8701?
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What is the minimum amount of Y040-8701 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for Y040-8701
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for Y040-8701
  • 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 Y040-8701 available by request