8007-8805 Screening compound: 2-[(E)-[(3,5-dibromo-2-hydroxyphenyl)methylidene]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile

8007-8805 Screening compound: 2-[(E)-[(3,5-dibromo-2-hydroxyphenyl)methylidene]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
8007-8805 Screening compound: 2-[(E)-[(3,5-dibromo-2-hydroxyphenyl)methylidene]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile alternative view

Chemical Structure Depiction of ChemDiv screening compound 8007-8805
2-[(E)-[(3,5-dibromo-2-hydroxyphenyl)methylidene]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile

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

8007-8805

Molecular Formula

C17H14Br2N2OS (C17 H14 Br2 N2 OS)

Compound Name

2-[(E)-[(3,5-dibromo-2-hydroxyphenyl)methylidene]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile

IUPAC name

2-[(E)-[(35-dibromo-2-hydroxyphenyl)methylidene]amino]-6-methyl-4567-tetrahydro-1-benzothiophene-3-carbonitrile

SMILES

CC(CC1)Cc2c1c(C#N)c(/N=C/c1cc(Br)cc(Br)c1O)s2

InChI

InChI=1S/C17H14Br2N2OS/c1-9-2-3-12-13(7-20)17(23-15(12)4-9)21-8-10-5-11(18)6-14(19)16(10)22/h5-6,8-9,22H,2-4H2,1H3/t9-/m1/s1

InChI Key

BVDSWUURBXTKSL-SECBINFHSA-N

MDL Number (MFCD)

MFCD01239392

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

454.19

Hydrogen Bond Acceptors Count

3.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

3

Partition Coefficient, logP

6.071

Distribution Coefficient, logD

5.909

Water Solubility, LogSw

-5.59

Polar Surface Area

40.616

Acid Dissociation Constant (pKa)

7.75

Base Dissociation Constant (pKb)

-0.75

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

29.40

8007-8805 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 8007-8805 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8007-8805?
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What is the minimum amount of 8007-8805 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8007-8805
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8007-8805
  • 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 8007-8805 available by request