8582-1316 Screening compound: ethyl 2-(3,4-dihydro-2H-1-benzopyran-3-amido)-4,5-dimethylthiophene-3-carboxylate

8582-1316 Screening compound: ethyl 2-(3,4-dihydro-2H-1-benzopyran-3-amido)-4,5-dimethylthiophene-3-carboxylate
8582-1316 Screening compound: ethyl 2-(3,4-dihydro-2H-1-benzopyran-3-amido)-4,5-dimethylthiophene-3-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 8582-1316
ethyl 2-(3,4-dihydro-2H-1-benzopyran-3-amido)-4,5-dimethylthiophene-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

8582-1316

Molecular Formula

C19H21NO4S (C19 H21 NO4 S)

Compound Name

ethyl 2-(3,4-dihydro-2H-1-benzopyran-3-amido)-4,5-dimethylthiophene-3-carboxylate

IUPAC name

ethyl 2-(34-dihydro-2H-1-benzopyran-3-amido)-45-dimethylthiophene-3-carboxylate

SMILES

CCOC(c1c(NC(C(C2)COc3c2cccc3)=O)sc(C)c1C)=O

InChI

InChI=1S/C19H21NO4S/c1-4-23-19(22)16-11(2)12(3)25-18(16)20-17(21)14-9-13-7-5-6-8-15(13)24-10-14/h5-8,14H,4,9-10H2,1-3H3,(H,20,21)/t14-/m0/s1

InChI Key

CVWLKUPYKKUNQI-AWEZNQCLSA-N

MDL Number (MFCD)

MFCD09250059

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

359.45

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

3.987

Distribution Coefficient, logD

0.559

Water Solubility, LogSw

-4.19

Polar Surface Area

52.248

Acid Dissociation Constant (pKa)

3.97

Base Dissociation Constant (pKb)

-4.62

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

36.80

8582-1316 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 8582-1316 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8582-1316?
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What is the minimum amount of 8582-1316 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8582-1316
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8582-1316
  • 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 8582-1316 available by request