A0061289 Screening compound: 3-cyclohexyl-N-[(furan-2-yl)methyl]-4-oxo-2-sulfanylidene-1,2,3,4-tetrahydroquinazoline-7-carboxamide

A0061289 Screening compound: 3-cyclohexyl-N-[(furan-2-yl)methyl]-4-oxo-2-sulfanylidene-1,2,3,4-tetrahydroquinazoline-7-carboxamide
A0061289 Screening compound: 3-cyclohexyl-N-[(furan-2-yl)methyl]-4-oxo-2-sulfanylidene-1,2,3,4-tetrahydroquinazoline-7-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound A0061289
3-cyclohexyl-N-[(furan-2-yl)methyl]-4-oxo-2-sulfanylidene-1,2,3,4-tetrahydroquinazoline-7-carboxamide

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

A0061289

Molecular Formula

C20H21N3O3S (C20 H21 N3 O3 S)

Compound Name

3-cyclohexyl-N-[(furan-2-yl)methyl]-4-oxo-2-sulfanylidene-1,2,3,4-tetrahydroquinazoline-7-carboxamide

IUPAC name

3-cyclohexyl-N-[(furan-2-yl)methyl]-4-oxo-2-sulfanylidene-1234-tetrahydroquinazoline-7-carboxamide

SMILES

O=C(c(cc1)cc(NC(N2C3CCCCC3)=S)c1C2=O)NCc1ccco1

InChI

InChI=1S/C20H21N3O3S/c24-18(21-12-15-7-4-10-26-15)13-8-9-16-17(11-13)22-20(27)23(19(16)25)14-5-2-1-3-6-14/h4,7-11,14H,1-3,5-6,12H2,(H,21,24)(H,22,27)

InChI Key

VCRQEBFDWITSDU-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02649394

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

383.47

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

3.870

Distribution Coefficient, logD

3.869

Water Solubility, LogSw

-4.09

Polar Surface Area

58.702

Acid Dissociation Constant (pKa)

10.06

Base Dissociation Constant (pKb)

-4.79

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

35.00

A0061289 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 A0061289 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound A0061289?
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What is the minimum amount of A0061289 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for A0061289
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for A0061289
  • 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 A0061289 available by request