8012-8809 Screening compound: methyl 2-(2-imino-4-oxo-1,3-thiazolidin-3-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

8012-8809 Screening compound: methyl 2-(2-imino-4-oxo-1,3-thiazolidin-3-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
8012-8809 Screening compound: methyl 2-(2-imino-4-oxo-1,3-thiazolidin-3-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 8012-8809
methyl 2-(2-imino-4-oxo-1,3-thiazolidin-3-yl)-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

8012-8809

Molecular Formula

C13H14N2O3S2 (C13 H14 N2 O3 S2)

Compound Name

methyl 2-(2-imino-4-oxo-1,3-thiazolidin-3-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

IUPAC name

methyl 2-(2-imino-4-oxo-13-thiazolidin-3-yl)-4567-tetrahydro-1-benzothiophene-3-carboxylate

SMILES

COC(c1c(N(C(CS2)=O)C2=N)sc2c1CCCC2)=O

InChI

InChI=1S/C13H14N2O3S2/c1-18-12(17)10-7-4-2-3-5-8(7)20-11(10)15-9(16)6-19-13(15)14/h14H,2-6H2,1H3

InChI Key

OWSRQWZWMNGHMW-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03308072

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

310.4

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

2.121

Distribution Coefficient, logD

2.117

Water Solubility, LogSw

-2.18

Polar Surface Area

56.081

Acid Dissociation Constant (pKa)

21.92

Base Dissociation Constant (pKb)

5.39

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

46.20

8012-8809 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 8012-8809 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8012-8809?
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What is the minimum amount of 8012-8809 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8012-8809
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8012-8809
  • 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 8012-8809 available by request