0908-0095 Screening compound: [(4Z)-3,4-dihydro-2H-1-benzothiopyran-4-ylidene]amino (3E)-4-phenylbut-3-enoate

0908-0095 Screening compound: [(4Z)-3,4-dihydro-2H-1-benzothiopyran-4-ylidene]amino (3E)-4-phenylbut-3-enoate
0908-0095 Screening compound: [(4Z)-3,4-dihydro-2H-1-benzothiopyran-4-ylidene]amino (3E)-4-phenylbut-3-enoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 0908-0095
[(4Z)-3,4-dihydro-2H-1-benzothiopyran-4-ylidene]amino (3E)-4-phenylbut-3-enoate

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

0908-0095

Molecular Formula

C19H17NO2S (C19 H17 NO2 S)

Compound Name

[(4Z)-3,4-dihydro-2H-1-benzothiopyran-4-ylidene]amino (3E)-4-phenylbut-3-enoate

IUPAC name

[(4Z)-34-dihydro-2H-1-benzothiopyran-4-ylidene]amino (3E)-4-phenylbut-3-enoate

SMILES

O=C(C/C=C/c1ccccc1)O/N=C1\c(cccc2)c2SCC1

InChI

InChI=1S/C19H17NO2S/c21-19(12-6-9-15-7-2-1-3-8-15)22-20-17-13-14-23-18-11-5-4-10-16(17)18/h1-11H,12-14H2

InChI Key

XKOUCDLTCIAMOK-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03015567

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

323.42

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

3

Partition Coefficient, logP

4.297

Distribution Coefficient, logD

4.297

Water Solubility, LogSw

-4.51

Polar Surface Area

30.887

Acid Dissociation Constant (pKa)

20.19

Base Dissociation Constant (pKb)

-1.74

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

15.80

0908-0095 in Drug Discovery

Included in Screening Libraries

Frequent Hitters Library (7624 compounds)

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Structure:
  • Pool
Agro:
  • Agro

References: we are preparing a list of scientific research reports with 0908-0095 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 0908-0095?
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What is the minimum amount of 0908-0095 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 0908-0095
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 0908-0095
  • 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 0908-0095 available by request