A0061681 Screening compound: N-[4-chloro-3-(trifluoromethyl)phenyl]-3-(3-chloro-4-fluorophenyl)-4-oxo-2-sulfanylidene-1,2,3,4-tetrahydroquinazoline-7-carboxamide

A0061681 Screening compound: N-[4-chloro-3-(trifluoromethyl)phenyl]-3-(3-chloro-4-fluorophenyl)-4-oxo-2-sulfanylidene-1,2,3,4-tetrahydroquinazoline-7-carboxamide
A0061681 Screening compound: N-[4-chloro-3-(trifluoromethyl)phenyl]-3-(3-chloro-4-fluorophenyl)-4-oxo-2-sulfanylidene-1,2,3,4-tetrahydroquinazoline-7-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound A0061681
N-[4-chloro-3-(trifluoromethyl)phenyl]-3-(3-chloro-4-fluorophenyl)-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

A0061681

Molecular Formula

C22H11Cl2F4N3O2S (C22 H11 Cl2 F4 N3 O2 S)

Compound Name

N-[4-chloro-3-(trifluoromethyl)phenyl]-3-(3-chloro-4-fluorophenyl)-4-oxo-2-sulfanylidene-1,2,3,4-tetrahydroquinazoline-7-carboxamide

IUPAC name

N-[4-chloro-3-(trifluoromethyl)phenyl]-3-(3-chloro-4-fluorophenyl)-4-oxo-2-sulfanylidene-1234-tetrahydroquinazoline-7-carboxamide

SMILES

O=C(c(cc1)cc(NC(N2c(cc3)cc(Cl)c3F)=S)c1C2=O)Nc(cc1)cc(C(F)(F)F)c1Cl

InChI

InChI=1S/C22H11Cl2F4N3O2S/c23-15-5-2-11(8-14(15)22(26,27)28)29-19(32)10-1-4-13-18(7-10)30-21(34)31(20(13)33)12-3-6-17(25)16(24)9-12/h1-9H,(H,29,32)(H,30,34)

InChI Key

VEIWXABOLBSIBH-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02649576

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

528.31

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

6.021

Distribution Coefficient, logD

5.345

Water Solubility, LogSw

-6.27

Polar Surface Area

49.798

Acid Dissociation Constant (pKa)

6.83

Base Dissociation Constant (pKb)

-3.74

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

4.50

References: we are preparing a list of scientific research reports with A0061681 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound A0061681?
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What is the minimum amount of A0061681 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for A0061681
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for A0061681
  • 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 A0061681 available by request