8017-8693 Screening compound: 2-amino-6-methyl-4-(2-methyl-1-benzothiophen-3-yl)-5-oxo-5,6-dihydro-4H-pyrano[3,2-c]quinolin-3-yl cyanide

8017-8693 Screening compound: 2-amino-6-methyl-4-(2-methyl-1-benzothiophen-3-yl)-5-oxo-5,6-dihydro-4H-pyrano[3,2-c]quinolin-3-yl cyanide
8017-8693 Screening compound: 2-amino-6-methyl-4-(2-methyl-1-benzothiophen-3-yl)-5-oxo-5,6-dihydro-4H-pyrano[3,2-c]quinolin-3-yl cyanide alternative view

Chemical Structure Depiction of ChemDiv screening compound 8017-8693
2-amino-6-methyl-4-(2-methyl-1-benzothiophen-3-yl)-5-oxo-5,6-dihydro-4H-pyrano[3,2-c]quinolin-3-yl cyanide

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

8017-8693

Molecular Formula

C23H17N3O2S (C23 H17 N3 O2 S)

Compound Name

2-amino-6-methyl-4-(2-methyl-1-benzothiophen-3-yl)-5-oxo-5,6-dihydro-4H-pyrano[3,2-c]quinolin-3-yl cyanide

IUPAC name

2-amino-6-methyl-4-(2-methyl-1-benzothiophen-3-yl)-5-oxo-4H5H6H-pyrano[32-c]quinoline-3-carbonitrile

SMILES

Cc1c(C2C(C#N)=C(N)OC(c(cccc3)c3N3C)=C2C3=O)c(cccc2)c2s1

InChI

InChI=1S/C23H17N3O2S/c1-12-18(14-8-4-6-10-17(14)29-12)19-15(11-24)22(25)28-21-13-7-3-5-9-16(13)26(2)23(27)20(19)21/h3-10,19H,25H2,1-2H3/t19-/m0/s1

InChI Key

UMRJEVZFQPDDAU-IBGZPJMESA-N

MDL Number (MFCD)

MFCD06618871

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

399.47

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

2.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

3.578

Distribution Coefficient, logD

3.578

Water Solubility, LogSw

-4.02

Polar Surface Area

62.665

Acid Dissociation Constant (pKa)

14.76

Base Dissociation Constant (pKb)

-1.05

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

13.04

8017-8693 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 8017-8693 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8017-8693?
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What is the minimum amount of 8017-8693 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8017-8693
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8017-8693
  • 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 8017-8693 available by request