D443-2491 Screening compound: methyl 3-(1-oxo-1H-isothiochromene-3-amido)benzoate

D443-2491 Screening compound: methyl 3-(1-oxo-1H-isothiochromene-3-amido)benzoate
D443-2491 Screening compound: methyl 3-(1-oxo-1H-isothiochromene-3-amido)benzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound D443-2491
methyl 3-(1-oxo-1H-isothiochromene-3-amido)benzoate

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

D443-2491

Molecular Formula

C18H13NO4S (C18 H13 NO4 S)

Compound Name

methyl 3-(1-oxo-1H-isothiochromene-3-amido)benzoate

IUPAC name

methyl 3-(1-oxo-1H-isothiochromene-3-amido)benzoate

SMILES

COC(c1cccc(NC(C(S2)=Cc(cccc3)c3C2=O)=O)c1)=O

InChI

InChI=1S/C18H13NO4S/c1-23-17(21)12-6-4-7-13(9-12)19-16(20)15-10-11-5-2-3-8-14(11)18(22)24-15/h2-10H,1H3,(H,19,20)

InChI Key

SATUHGODEBHADT-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD10082009

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

339.37

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

3.878

Distribution Coefficient, logD

3.878

Water Solubility, LogSw

-4.15

Polar Surface Area

57.497

Acid Dissociation Constant (pKa)

11.47

Base Dissociation Constant (pKb)

-3.16

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

5.60

D443-2491 in Drug Discovery

Included in Screening Libraries

Anticancer Library (62698 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer

References: we are preparing a list of scientific research reports with D443-2491 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D443-2491?
Check Price and Availability of D443-2491, 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 D443-2491 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D443-2491
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D443-2491
  • 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 D443-2491 available by request