Y020-7992 Screening compound: 3-[(2H-1,3-benzodioxol-5-yl)methyl]-4-imino-3,4-dihydroquinazoline-2-thiol

Y020-7992 Screening compound: 3-[(2H-1,3-benzodioxol-5-yl)methyl]-4-imino-3,4-dihydroquinazoline-2-thiol
Y020-7992 Screening compound: 3-[(2H-1,3-benzodioxol-5-yl)methyl]-4-imino-3,4-dihydroquinazoline-2-thiol alternative view

Chemical Structure Depiction of ChemDiv screening compound Y020-7992
3-[(2H-1,3-benzodioxol-5-yl)methyl]-4-imino-3,4-dihydroquinazoline-2-thiol

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

Y020-7992

Molecular Formula

C16H13N3O2S (C16 H13 N3 O2 S)

Compound Name

3-[(2H-1,3-benzodioxol-5-yl)methyl]-4-imino-3,4-dihydroquinazoline-2-thiol

IUPAC name

3-[(2H-13-benzodioxol-5-yl)methyl]-4-imino-34-dihydroquinazoline-2-thiol

SMILES

N=C1N(Cc(cc2)cc3c2OCO3)C(S)=Nc2c1cccc2

InChI

InChI=1S/C16H13N3O2S/c17-15-11-3-1-2-4-12(11)18-16(22)19(15)8-10-5-6-13-14(7-10)21-9-20-13/h1-7,17H,8-9H2,(H,18,22)

InChI Key

KVONJGQLSFMRSU-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD08088895

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

311.36

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

2.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

2.760

Distribution Coefficient, logD

2.760

Water Solubility, LogSw

-3.48

Polar Surface Area

46.359

Acid Dissociation Constant (pKa)

2.91

Base Dissociation Constant (pKb)

14.89

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

12.50

Y020-7992 in Drug Discovery

Included in Screening Libraries

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

Carbonic Anhydrase II Library (4939 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with Y020-7992 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound Y020-7992?
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What is the minimum amount of Y020-7992 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for Y020-7992
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for Y020-7992
  • 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 Y020-7992 available by request