A0061358 Screening compound: N-(3-chloro-4-fluorophenyl)-4-oxo-3-pentyl-2-sulfanylidene-1,2,3,4-tetrahydroquinazoline-7-carboxamide

A0061358 Screening compound: N-(3-chloro-4-fluorophenyl)-4-oxo-3-pentyl-2-sulfanylidene-1,2,3,4-tetrahydroquinazoline-7-carboxamide
A0061358 Screening compound: N-(3-chloro-4-fluorophenyl)-4-oxo-3-pentyl-2-sulfanylidene-1,2,3,4-tetrahydroquinazoline-7-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound A0061358
N-(3-chloro-4-fluorophenyl)-4-oxo-3-pentyl-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

A0061358

Molecular Formula

C20H19ClFN3O2S (C20 H19 ClFN3 O2 S)

Compound Name

N-(3-chloro-4-fluorophenyl)-4-oxo-3-pentyl-2-sulfanylidene-1,2,3,4-tetrahydroquinazoline-7-carboxamide

IUPAC name

N-(3-chloro-4-fluorophenyl)-4-oxo-3-pentyl-2-sulfanylidene-1234-tetrahydroquinazoline-7-carboxamide

SMILES

CCCCCN(C(c(ccc(C(Nc(cc1)cc(Cl)c1F)=O)c1)c1N1)=O)C1=S

InChI

InChI=1S/C20H19ClFN3O2S/c1-2-3-4-9-25-19(27)14-7-5-12(10-17(14)24-20(25)28)18(26)23-13-6-8-16(22)15(21)11-13/h5-8,10-11H,2-4,9H2,1H3,(H,23,26)(H,24,28)

InChI Key

AZLJMGADJXJTQP-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02649442

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

419.91

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

5.449

Distribution Coefficient, logD

5.124

Water Solubility, LogSw

-5.85

Polar Surface Area

50.659

Acid Dissociation Constant (pKa)

7.35

Base Dissociation Constant (pKb)

-4.11

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

25.00

A0061358 in Drug Discovery

Included in Screening Libraries

Human Proteases Annotated Library (2868 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with A0061358 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound A0061358?
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What is the minimum amount of A0061358 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for A0061358
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for A0061358
  • 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 A0061358 available by request