A0060920 Screening compound: 3-(2,5-dimethoxyphenyl)-7-(pyrrolidine-1-carbonyl)-2-sulfanylidene-1,2,3,4-tetrahydroquinazolin-4-one

A0060920 Screening compound: 3-(2,5-dimethoxyphenyl)-7-(pyrrolidine-1-carbonyl)-2-sulfanylidene-1,2,3,4-tetrahydroquinazolin-4-one
A0060920 Screening compound: 3-(2,5-dimethoxyphenyl)-7-(pyrrolidine-1-carbonyl)-2-sulfanylidene-1,2,3,4-tetrahydroquinazolin-4-one alternative view

Chemical Structure Depiction of ChemDiv screening compound A0060920
3-(2,5-dimethoxyphenyl)-7-(pyrrolidine-1-carbonyl)-2-sulfanylidene-1,2,3,4-tetrahydroquinazolin-4-one

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

A0060920

Molecular Formula

C21H21N3O4S (C21 H21 N3 O4 S)

Compound Name

3-(2,5-dimethoxyphenyl)-7-(pyrrolidine-1-carbonyl)-2-sulfanylidene-1,2,3,4-tetrahydroquinazolin-4-one

IUPAC name

3-(25-dimethoxyphenyl)-7-(pyrrolidine-1-carbonyl)-2-sulfanylidene-1234-tetrahydroquinazolin-4-one

SMILES

COc(cc1)cc(N(C(c(ccc(C(N2CCCC2)=O)c2)c2N2)=O)C2=S)c1OC

InChI

InChI=1S/C21H21N3O4S/c1-27-14-6-8-18(28-2)17(12-14)24-20(26)15-7-5-13(11-16(15)22-21(24)29)19(25)23-9-3-4-10-23/h5-8,11-12H,3-4,9-10H2,1-2H3,(H,22,29)

InChI Key

OUSLQOMAVCSPNQ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02649183

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

411.48

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

2.721

Distribution Coefficient, logD

2.721

Water Solubility, LogSw

-3.42

Polar Surface Area

58.594

Acid Dissociation Constant (pKa)

10.53

Base Dissociation Constant (pKb)

-4.28

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

28.60

A0060920 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 A0060920 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound A0060920?
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What is the minimum amount of A0060920 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for A0060920
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for A0060920
  • 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 A0060920 available by request