A0061145 Screening compound: ethyl 4-{3-[2-chloro-5-(trifluoromethyl)phenyl]-4-oxo-2-sulfanylidene-1,2,3,4-tetrahydroquinazoline-7-carbonyl}piperazine-1-carboxylate

A0061145 Screening compound: ethyl 4-{3-[2-chloro-5-(trifluoromethyl)phenyl]-4-oxo-2-sulfanylidene-1,2,3,4-tetrahydroquinazoline-7-carbonyl}piperazine-1-carboxylate
A0061145 Screening compound: ethyl 4-{3-[2-chloro-5-(trifluoromethyl)phenyl]-4-oxo-2-sulfanylidene-1,2,3,4-tetrahydroquinazoline-7-carbonyl}piperazine-1-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound A0061145
ethyl 4-{3-[2-chloro-5-(trifluoromethyl)phenyl]-4-oxo-2-sulfanylidene-1,2,3,4-tetrahydroquinazoline-7-carbonyl}piperazine-1-carboxylate

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

A0061145

Molecular Formula

C23H20ClF3N4O4S (C23 H20 ClF3 N4 O4 S)

Compound Name

ethyl 4-{3-[2-chloro-5-(trifluoromethyl)phenyl]-4-oxo-2-sulfanylidene-1,2,3,4-tetrahydroquinazoline-7-carbonyl}piperazine-1-carboxylate

IUPAC name

ethyl 4-{3-[2-chloro-5-(trifluoromethyl)phenyl]-4-oxo-2-sulfanylidene-1234-tetrahydroquinazoline-7-carbonyl}piperazine-1-carboxylate

SMILES

CCOC(N(CC1)CCN1C(c(cc1)cc(NC(N2c(cc(C(F)(F)F)cc3)c3Cl)=S)c1C2=O)=O)=O

InChI

InChI=1S/C23H20ClF3N4O4S/c1-2-35-22(34)30-9-7-29(8-10-30)19(32)13-3-5-15-17(11-13)28-21(36)31(20(15)33)18-12-14(23(25,26)27)4-6-16(18)24/h3-6,11-12H,2,7-10H2,1H3,(H,28,36)

InChI Key

JNQSZBYTGYSILJ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02649299

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

540.95

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

3.733

Distribution Coefficient, logD

3.729

Water Solubility, LogSw

-4.23

Polar Surface Area

65.834

Acid Dissociation Constant (pKa)

9.44

Base Dissociation Constant (pKb)

-2.37

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

30.40

References: we are preparing a list of scientific research reports with A0061145 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound A0061145?
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What is the minimum amount of A0061145 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for A0061145
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for A0061145
  • 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 A0061145 available by request