Y500-0287 Screening compound: 6-(tert-butyl)-4-(3-methoxyphenyl)-2-[(2-thienylmethyl)sulfanyl]-5,6,7,8-tetrahydro-3-quinolinecarbonitrile

Y500-0287 Screening compound: 6-(tert-butyl)-4-(3-methoxyphenyl)-2-[(2-thienylmethyl)sulfanyl]-5,6,7,8-tetrahydro-3-quinolinecarbonitrile
Y500-0287 Screening compound: 6-(tert-butyl)-4-(3-methoxyphenyl)-2-[(2-thienylmethyl)sulfanyl]-5,6,7,8-tetrahydro-3-quinolinecarbonitrile alternative view

Chemical Structure Depiction of ChemDiv screening compound Y500-0287
6-(tert-butyl)-4-(3-methoxyphenyl)-2-[(2-thienylmethyl)sulfanyl]-5,6,7,8-tetrahydro-3-quinolinecarbonitrile

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

Y500-0287

Molecular Formula

C26H28N2OS2 (C26 H28 N2 OS2)

Compound Name

6-(tert-butyl)-4-(3-methoxyphenyl)-2-[(2-thienylmethyl)sulfanyl]-5,6,7,8-tetrahydro-3-quinolinecarbonitrile

IUPAC name

6-tert-butyl-4-(3-methoxyphenyl)-2-{[(thiophen-2-yl)methyl]sulfanyl}-5678-tetrahydroquinoline-3-carbonitrile

SMILES

CC(C)(C)C(CC1)Cc(c(-c2cc(OC)ccc2)c2C#N)c1nc2SCc1cccs1

InChI

InChI=1S/C26H28N2OS2/c1-26(2,3)18-10-11-23-21(14-18)24(17-7-5-8-19(13-17)29-4)22(15-27)25(28-23)31-16-20-9-6-12-30-20/h5-9,12-13,18H,10-11,14,16H2,1-4H3/t18-/m1/s1

InChI Key

ZTOMHXIHDYCCPG-GOSISDBHSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

448.65

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

3

Partition Coefficient, logP

7.514

Distribution Coefficient, logD

7.514

Water Solubility, LogSw

-5.92

Polar Surface Area

35.482

Acid Dissociation Constant (pKa)

20.92

Base Dissociation Constant (pKb)

2.06

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

38.46

Y500-0287 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 Y500-0287 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound Y500-0287?
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What is the minimum amount of Y500-0287 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for Y500-0287
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for Y500-0287
  • 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 Y500-0287 available by request