2279-1461 Screening compound: methyl 2-(2-oxo-2H-chromene-3-amido)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

2279-1461 Screening compound: methyl 2-(2-oxo-2H-chromene-3-amido)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
2279-1461 Screening compound: methyl 2-(2-oxo-2H-chromene-3-amido)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 2279-1461
methyl 2-(2-oxo-2H-chromene-3-amido)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

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

2279-1461

Molecular Formula

C20H17NO5S (C20 H17 NO5 S)

Compound Name

methyl 2-(2-oxo-2H-chromene-3-amido)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

IUPAC name

methyl 2-(2-oxo-2H-chromene-3-amido)-4567-tetrahydro-1-benzothiophene-3-carboxylate

SMILES

COC(c1c(NC(C2=Cc(cccc3)c3OC2=O)=O)sc2c1CCCC2)=O

InChI

InChI=1S/C20H17NO5S/c1-25-20(24)16-12-7-3-5-9-15(12)27-18(16)21-17(22)13-10-11-6-2-4-8-14(11)26-19(13)23/h2,4,6,8,10H,3,5,7,9H2,1H3,(H,21,22)

InChI Key

RNZDREKQAXXPDF-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01329568

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

383.42

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

3.614

Distribution Coefficient, logD

-1.328

Water Solubility, LogSw

-4.27

Polar Surface Area

65.140

Acid Dissociation Constant (pKa)

2.46

Base Dissociation Constant (pKb)

-5.07

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

25.00

2279-1461 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 2279-1461 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 2279-1461?
Check Price and Availability of 2279-1461, 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 2279-1461 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 2279-1461
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 2279-1461
  • 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 2279-1461 available by request