Y503-0775 Screening compound: methyl 3-{[(E)-3-(1,3-benzodioxol-5-yl)-2-propenoyl]amino}-2-thiophenecarboxylate

Y503-0775 Screening compound: methyl 3-{[(E)-3-(1,3-benzodioxol-5-yl)-2-propenoyl]amino}-2-thiophenecarboxylate
Y503-0775 Screening compound: methyl 3-{[(E)-3-(1,3-benzodioxol-5-yl)-2-propenoyl]amino}-2-thiophenecarboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound Y503-0775
methyl 3-{[(E)-3-(1,3-benzodioxol-5-yl)-2-propenoyl]amino}-2-thiophenecarboxylate

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

Y503-0775

Molecular Formula

C16H13NO5S (C16 H13 NO5 S)

Compound Name

methyl 3-{[(E)-3-(1,3-benzodioxol-5-yl)-2-propenoyl]amino}-2-thiophenecarboxylate

IUPAC name

methyl 3-[(2E)-3-(2H-13-benzodioxol-5-yl)prop-2-enamido]thiophene-2-carboxylate

SMILES

COC(c(scc1)c1NC(/C=C/c(cc1)cc2c1OCO2)=O)=O

InChI

InChI=1S/C16H13NO5S/c1-20-16(19)15-11(6-7-23-15)17-14(18)5-3-10-2-4-12-13(8-10)22-9-21-12/h2-8H,9H2,1H3,(H,17,18)

InChI Key

NJRVMKSHEFXPFK-UHFFFAOYSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

331.35

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

3.419

Distribution Coefficient, logD

3.381

Water Solubility, LogSw

-3.74

Polar Surface Area

61.726

Acid Dissociation Constant (pKa)

8.43

Base Dissociation Constant (pKb)

-1.14

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

12.50

Y503-0775 in Drug Discovery

Included in Screening Libraries

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with Y503-0775 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound Y503-0775?
Check Price and Availability of Y503-0775, 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 Y503-0775 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for Y503-0775
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for Y503-0775
  • 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 Y503-0775 available by request