8006-5085 Screening compound: (4R,5R)-2-amino-4-(4-methoxyphenyl)-5-(2-thienylcarbonyl)-4,5-dihydro-3-thiophenecarbonitrile

8006-5085 Screening compound: (4R,5R)-2-amino-4-(4-methoxyphenyl)-5-(2-thienylcarbonyl)-4,5-dihydro-3-thiophenecarbonitrile
8006-5085 Screening compound: (4R,5R)-2-amino-4-(4-methoxyphenyl)-5-(2-thienylcarbonyl)-4,5-dihydro-3-thiophenecarbonitrile alternative view

Chemical Structure Depiction of ChemDiv screening compound 8006-5085
(4R,5R)-2-amino-4-(4-methoxyphenyl)-5-(2-thienylcarbonyl)-4,5-dihydro-3-thiophenecarbonitrile

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

8006-5085

Molecular Formula

C17H14N2O2S2 (C17 H14 N2 O2 S2)

Compound Name

(4R,5R)-2-amino-4-(4-methoxyphenyl)-5-(2-thienylcarbonyl)-4,5-dihydro-3-thiophenecarbonitrile

IUPAC name

(4R5R)-2-amino-4-(4-methoxyphenyl)-5-(thiophene-2-carbonyl)-45-dihydrothiophene-3-carbonitrile

SMILES

COc1ccc([C@@H]2C(C#N)=C(N)S[C@H]2C(c2cccs2)=O)cc1

InChI

InChI=1S/C17H14N2O2S2/c1-21-11-6-4-10(5-7-11)14-12(9-18)17(19)23-16(14)15(20)13-3-2-8-22-13/h2-8,14,16H,19H2,1H3/t14-,16-/m1/s1

InChI Key

FGBZGRJJKLJBFQ-GDBMZVCRSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

342.44

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

3.260

Distribution Coefficient, logD

3.260

Water Solubility, LogSw

-3.41

Polar Surface Area

59.686

Acid Dissociation Constant (pKa)

16.40

Base Dissociation Constant (pKb)

-2.06

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

17.65

8006-5085 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 8006-5085 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8006-5085?
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What is the minimum amount of 8006-5085 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8006-5085
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8006-5085
  • 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 8006-5085 available by request