2730-0797 Screening compound: 2-[(E)-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)methylidene]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile

2730-0797 Screening compound: 2-[(E)-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)methylidene]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
2730-0797 Screening compound: 2-[(E)-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)methylidene]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile alternative view

Chemical Structure Depiction of ChemDiv screening compound 2730-0797
2-[(E)-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)methylidene]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

2730-0797

Molecular Formula

C21H23N3O2S (C21 H23 N3 O2 S)

Compound Name

2-[(E)-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)methylidene]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile

IUPAC name

2-[(E)-[(67-dimethoxy-1234-tetrahydroisoquinolin-2-yl)methylidene]amino]-4567-tetrahydro-1-benzothiophene-3-carbonitrile

SMILES

COc1cc(CCN(C2)/C=N/c(sc3c4CCCC3)c4C#N)c2cc1OC

InChI

InChI=1S/C21H23N3O2S/c1-25-18-9-14-7-8-24(12-15(14)10-19(18)26-2)13-23-21-17(11-22)16-5-3-4-6-20(16)27-21/h9-10,13H,3-8,12H2,1-2H3

InChI Key

NUYPDAOGXMTYSE-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02602112

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

381.5

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

3.717

Distribution Coefficient, logD

3.715

Water Solubility, LogSw

-4.21

Polar Surface Area

43.023

Acid Dissociation Constant (pKa)

26.03

Base Dissociation Constant (pKb)

5.13

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

42.90

2730-0797 in Drug Discovery

Included in Screening Libraries

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

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Agro:
  • Agro

References: we are preparing a list of scientific research reports with 2730-0797 chemical compound. It will be published here after verification.

Frequently Asked Questions

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What is the minimum amount of 2730-0797 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 2730-0797
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 2730-0797
  • 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 2730-0797 available by request