C909-0492 Screening compound: methyl 6-{[(5,5-dioxo-4,5-dihydro-5lambda~6~-thieno[3,2-c]thiochromen-2-yl)carbonyl]amino}-1,3-benzodioxole-5-carboxylate

C909-0492 Screening compound: methyl 6-{[(5,5-dioxo-4,5-dihydro-5lambda~6~-thieno[3,2-c]thiochromen-2-yl)carbonyl]amino}-1,3-benzodioxole-5-carboxylate
C909-0492 Screening compound: methyl 6-{[(5,5-dioxo-4,5-dihydro-5lambda~6~-thieno[3,2-c]thiochromen-2-yl)carbonyl]amino}-1,3-benzodioxole-5-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound C909-0492
methyl 6-{[(5,5-dioxo-4,5-dihydro-5lambda~6~-thieno[3,2-c]thiochromen-2-yl)carbonyl]amino}-1,3-benzodioxole-5-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

C909-0492

Molecular Formula

C21H15NO7S2 (C21 H15 NO7 S2)

Compound Name

methyl 6-{[(5,5-dioxo-4,5-dihydro-5lambda~6~-thieno[3,2-c]thiochromen-2-yl)carbonyl]amino}-1,3-benzodioxole-5-carboxylate

IUPAC name

methyl 6-{55-dioxo-4H-5lambda6-thieno[32-c]thiochromene-2-amido}-2H-13-benzodioxole-5-carboxylate

SMILES

COC(c(cc1OCOc1c1)c1NC(c1cc(CS(c2c-3cccc2)(=O)=O)c3s1)=O)=O

InChI

InChI=1S/C21H15NO7S2/c1-27-21(24)13-7-15-16(29-10-28-15)8-14(13)22-20(23)17-6-11-9-31(25,26)18-5-3-2-4-12(18)19(11)30-17/h2-8H,9-10H2,1H3,(H,22,23)

InChI Key

MGSNACALDVUNNG-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14808181

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

457.48

Hydrogen Bond Acceptors Count

11.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

3.800

Distribution Coefficient, logD

3.608

Water Solubility, LogSw

-4.00

Polar Surface Area

90.114

Acid Dissociation Constant (pKa)

7.66

Base Dissociation Constant (pKb)

-3.56

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

14.30

C909-0492 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 C909-0492 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C909-0492?
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What is the minimum amount of C909-0492 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C909-0492
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C909-0492
  • 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 C909-0492 available by request