0988-0085 Screening compound: 2-[(E)-[(2-hydroxy-5-nitrophenyl)methylidene]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile

0988-0085 Screening compound: 2-[(E)-[(2-hydroxy-5-nitrophenyl)methylidene]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
0988-0085 Screening compound: 2-[(E)-[(2-hydroxy-5-nitrophenyl)methylidene]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile alternative view

Chemical Structure Depiction of ChemDiv screening compound 0988-0085
2-[(E)-[(2-hydroxy-5-nitrophenyl)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

0988-0085

Molecular Formula

C16H13N3O3S (C16 H13 N3 O3 S)

Compound Name

2-[(E)-[(2-hydroxy-5-nitrophenyl)methylidene]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile

IUPAC name

2-[(E)-[(2-hydroxy-5-nitrophenyl)methylidene]amino]-4567-tetrahydro-1-benzothiophene-3-carbonitrile

SMILES

N#Cc1c(/N=C/c(cc(cc2)[N+]([O-])=O)c2O)sc2c1CCCC2

InChI

InChI=1S/C16H13N3O3S/c17-8-13-12-3-1-2-4-15(12)23-16(13)18-9-10-7-11(19(21)22)5-6-14(10)20/h5-7,9,20H,1-4H2

InChI Key

QCAVYHTVSHAWPU-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD00718391

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

327.36

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

4.103

Distribution Coefficient, logD

2.998

Water Solubility, LogSw

-4.21

Polar Surface Area

75.067

Acid Dissociation Constant (pKa)

6.33

Base Dissociation Constant (pKb)

-0.73

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

25.00

0988-0085 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 0988-0085 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 0988-0085?
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What is the minimum amount of 0988-0085 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 0988-0085
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 0988-0085
  • 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 0988-0085 available by request