A0061043 Screening compound: N-benzyl-4-oxo-3-[(oxolan-2-yl)methyl]-2-sulfanylidene-1,2,3,4-tetrahydroquinazoline-7-carboxamide

A0061043 Screening compound: N-benzyl-4-oxo-3-[(oxolan-2-yl)methyl]-2-sulfanylidene-1,2,3,4-tetrahydroquinazoline-7-carboxamide
A0061043 Screening compound: N-benzyl-4-oxo-3-[(oxolan-2-yl)methyl]-2-sulfanylidene-1,2,3,4-tetrahydroquinazoline-7-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound A0061043
N-benzyl-4-oxo-3-[(oxolan-2-yl)methyl]-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

A0061043

Molecular Formula

C21H21N3O3S (C21 H21 N3 O3 S)

Compound Name

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

IUPAC name

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

SMILES

O=C(c(cc1)cc(NC(N2CC3OCCC3)=S)c1C2=O)NCc1ccccc1

InChI

InChI=1S/C21H21N3O3S/c25-19(22-12-14-5-2-1-3-6-14)15-8-9-17-18(11-15)23-21(28)24(20(17)26)13-16-7-4-10-27-16/h1-3,5-6,8-9,11,16H,4,7,10,12-13H2,(H,22,25)(H,23,28)/t16-/m1/s1

InChI Key

RFSVEXGGOOQDEN-MRXNPFEDSA-N

MDL Number (MFCD)

MFCD02649233

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

395.48

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

2.519

Distribution Coefficient, logD

2.516

Water Solubility, LogSw

-3.29

Polar Surface Area

60.386

Acid Dissociation Constant (pKa)

9.61

Base Dissociation Constant (pKb)

-4.66

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

28.60

A0061043 in Drug Discovery

Included in Screening Libraries

Dark Chemical Matter Library (18430 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Included in 1.7M Stock Database

Structure:
  • Pool

References: we are preparing a list of scientific research reports with A0061043 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound A0061043?
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What is the minimum amount of A0061043 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for A0061043
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for A0061043
  • 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 A0061043 available by request