3235-0082 Screening compound: 2-[(E)-[1-(3,4-dimethoxyphenyl)ethylidene]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile

3235-0082 Screening compound: 2-[(E)-[1-(3,4-dimethoxyphenyl)ethylidene]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
3235-0082 Screening compound: 2-[(E)-[1-(3,4-dimethoxyphenyl)ethylidene]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile alternative view

Chemical Structure Depiction of ChemDiv screening compound 3235-0082
2-[(E)-[1-(3,4-dimethoxyphenyl)ethylidene]amino]-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

3235-0082

Molecular Formula

C19H20N2O2S (C19 H20 N2 O2 S)

Compound Name

2-[(E)-[1-(3,4-dimethoxyphenyl)ethylidene]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile

IUPAC name

2-[(E)-[1-(34-dimethoxyphenyl)ethylidene]amino]-4567-tetrahydro-1-benzothiophene-3-carbonitrile

SMILES

C/C(/c(cc1)cc(OC)c1OC)=N\c(sc1c2CCCC1)c2C#N

InChI

InChI=1S/C19H20N2O2S/c1-12(13-8-9-16(22-2)17(10-13)23-3)21-19-15(11-20)14-6-4-5-7-18(14)24-19/h8-10H,4-7H2,1-3H3

InChI Key

VNPORDOLVJYVGX-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01168252

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

340.45

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

4.217

Distribution Coefficient, logD

4.217

Water Solubility, LogSw

-4.54

Polar Surface Area

39.727

Acid Dissociation Constant (pKa)

24.64

Base Dissociation Constant (pKb)

1.76

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

36.80

3235-0082 in Drug Discovery

Included in Screening Libraries

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

Covalent Inhibitors Library (7986 compounds)

Included in 1.7M Stock Database

Structure:
  • Cyclic compounds
  • 3D
  • Fragments

References: we are preparing a list of scientific research reports with 3235-0082 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3235-0082?
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What is the minimum amount of 3235-0082 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3235-0082
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3235-0082
  • 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 3235-0082 available by request