8017-7075 Screening compound: 2-amino-4-{4-[(1,3-benzothiazol-2-ylsulfanyl)methyl]-5-methyl-2-thienyl}-5-oxo-5,6,7,8-tetrahydro-4H-chromen-3-yl cyanide

8017-7075 Screening compound: 2-amino-4-{4-[(1,3-benzothiazol-2-ylsulfanyl)methyl]-5-methyl-2-thienyl}-5-oxo-5,6,7,8-tetrahydro-4H-chromen-3-yl cyanide
8017-7075 Screening compound: 2-amino-4-{4-[(1,3-benzothiazol-2-ylsulfanyl)methyl]-5-methyl-2-thienyl}-5-oxo-5,6,7,8-tetrahydro-4H-chromen-3-yl cyanide alternative view

Chemical Structure Depiction of ChemDiv screening compound 8017-7075
2-amino-4-{4-[(1,3-benzothiazol-2-ylsulfanyl)methyl]-5-methyl-2-thienyl}-5-oxo-5,6,7,8-tetrahydro-4H-chromen-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

8017-7075

Molecular Formula

C23H19N3O2S3 (C23 H19 N3 O2 S3)

Compound Name

2-amino-4-{4-[(1,3-benzothiazol-2-ylsulfanyl)methyl]-5-methyl-2-thienyl}-5-oxo-5,6,7,8-tetrahydro-4H-chromen-3-yl cyanide

IUPAC name

2-amino-4-{4-[(13-benzothiazol-2-ylsulfanyl)methyl]-5-methylthiophen-2-yl}-5-oxo-5678-tetrahydro-4H-chromene-3-carbonitrile

SMILES

Cc1c(CSc2nc(cccc3)c3s2)cc(C2C(C#N)=C(N)OC(CCC3)=C2C3=O)s1

InChI

InChI=1S/C23H19N3O2S3/c1-12-13(11-29-23-26-15-5-2-3-8-18(15)31-23)9-19(30-12)20-14(10-24)22(25)28-17-7-4-6-16(27)21(17)20/h2-3,5,8-9,20H,4,6-7,11,25H2,1H3/t20-/m0/s1

InChI Key

GRCALWWDQVEDAU-FQEVSTJZSA-N

MDL Number (MFCD)

MFCD06617595

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

465.62

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

4.947

Distribution Coefficient, logD

4.947

Water Solubility, LogSw

-4.89

Polar Surface Area

69.431

Acid Dissociation Constant (pKa)

14.22

Base Dissociation Constant (pKb)

1.83

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

26.09

8017-7075 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 8017-7075 chemical compound. It will be published here after verification.

Frequently Asked Questions

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What is the minimum amount of 8017-7075 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8017-7075
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8017-7075
  • 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 8017-7075 available by request