8006-4528 Screening compound: ethyl 6-[(2-amino-2-oxoethyl)sulfanyl]-5-cyano-2-methyl-4-(2-thienyl)-1,4-dihydro-3-pyridinecarboxylate

8006-4528 Screening compound: ethyl 6-[(2-amino-2-oxoethyl)sulfanyl]-5-cyano-2-methyl-4-(2-thienyl)-1,4-dihydro-3-pyridinecarboxylate
8006-4528 Screening compound: ethyl 6-[(2-amino-2-oxoethyl)sulfanyl]-5-cyano-2-methyl-4-(2-thienyl)-1,4-dihydro-3-pyridinecarboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 8006-4528
ethyl 6-[(2-amino-2-oxoethyl)sulfanyl]-5-cyano-2-methyl-4-(2-thienyl)-1,4-dihydro-3-pyridinecarboxylate

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

8006-4528

Molecular Formula

C16H17N3O3S2 (C16 H17 N3 O3 S2)

Compound Name

ethyl 6-[(2-amino-2-oxoethyl)sulfanyl]-5-cyano-2-methyl-4-(2-thienyl)-1,4-dihydro-3-pyridinecarboxylate

IUPAC name

ethyl 6-[(carbamoylmethyl)sulfanyl]-5-cyano-2-methyl-4-(thiophen-2-yl)-14-dihydropyridine-3-carboxylate

SMILES

CCOC(C(C1c2cccs2)=C(C)NC(SCC(N)=O)=C1C#N)=O

InChI

InChI=1S/C16H17N3O3S2/c1-3-22-16(21)13-9(2)19-15(24-8-12(18)20)10(7-17)14(13)11-5-4-6-23-11/h4-6,14,19H,3,8H2,1-2H3,(H2,18,20)/t14-/m0/s1

InChI Key

FJILUTIIONYDIP-AWEZNQCLSA-N

MDL Number (MFCD)

MFCD00825191

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

363.46

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

1.845

Distribution Coefficient, logD

-1.278

Water Solubility, LogSw

-2.46

Polar Surface Area

82.262

Acid Dissociation Constant (pKa)

4.28

Base Dissociation Constant (pKb)

-0.99

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

31.25

8006-4528 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 8006-4528 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8006-4528?
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What is the minimum amount of 8006-4528 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8006-4528
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8006-4528
  • 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 8006-4528 available by request