A0061154 Screening compound: 3-[2-chloro-5-(trifluoromethyl)phenyl]-N-[2-(cyclohex-1-en-1-yl)ethyl]-4-oxo-2-sulfanylidene-1,2,3,4-tetrahydroquinazoline-7-carboxamide

A0061154 Screening compound: 3-[2-chloro-5-(trifluoromethyl)phenyl]-N-[2-(cyclohex-1-en-1-yl)ethyl]-4-oxo-2-sulfanylidene-1,2,3,4-tetrahydroquinazoline-7-carboxamide
A0061154 Screening compound: 3-[2-chloro-5-(trifluoromethyl)phenyl]-N-[2-(cyclohex-1-en-1-yl)ethyl]-4-oxo-2-sulfanylidene-1,2,3,4-tetrahydroquinazoline-7-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound A0061154
3-[2-chloro-5-(trifluoromethyl)phenyl]-N-[2-(cyclohex-1-en-1-yl)ethyl]-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

A0061154

Molecular Formula

C24H21ClF3N3O2S (C24 H21 ClF3 N3 O2 S)

Compound Name

3-[2-chloro-5-(trifluoromethyl)phenyl]-N-[2-(cyclohex-1-en-1-yl)ethyl]-4-oxo-2-sulfanylidene-1,2,3,4-tetrahydroquinazoline-7-carboxamide

IUPAC name

3-[2-chloro-5-(trifluoromethyl)phenyl]-N-[2-(cyclohex-1-en-1-yl)ethyl]-4-oxo-2-sulfanylidene-1234-tetrahydroquinazoline-7-carboxamide

SMILES

O=C(c(cc1)cc(NC(N2c(cc(C(F)(F)F)cc3)c3Cl)=S)c1C2=O)NCCC1=CCCCC1

InChI

InChI=1S/C24H21ClF3N3O2S/c25-18-9-7-16(24(26,27)28)13-20(18)31-22(33)17-8-6-15(12-19(17)30-23(31)34)21(32)29-11-10-14-4-2-1-3-5-14/h4,6-9,12-13H,1-3,5,10-11H2,(H,29,32)(H,30,34)

InChI Key

UUNMAQBJCFBIIY-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02649304

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

507.96

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

5.168

Distribution Coefficient, logD

5.147

Water Solubility, LogSw

-5.64

Polar Surface Area

50.852

Acid Dissociation Constant (pKa)

8.72

Base Dissociation Constant (pKb)

-2.54

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

29.20

References: we are preparing a list of scientific research reports with A0061154 chemical compound. It will be published here after verification.

Frequently Asked Questions

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What is the minimum amount of A0061154 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for A0061154
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for A0061154
  • 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 A0061154 available by request