A0060794 Screening compound: methyl 4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydroquinazoline-7-carboxylate

A0060794 Screening compound: methyl 4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydroquinazoline-7-carboxylate
A0060794 Screening compound: methyl 4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydroquinazoline-7-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound A0060794
methyl 4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydroquinazoline-7-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

A0060794

Molecular Formula

C17H11F3N2O3S (C17 H11 F3 N2 O3 S)

Compound Name

methyl 4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydroquinazoline-7-carboxylate

IUPAC name

methyl 4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1234-tetrahydroquinazoline-7-carboxylate

SMILES

COC(c(cc1)cc(NC(N2c3cc(C(F)(F)F)ccc3)=S)c1C2=O)=O

InChI

InChI=1S/C17H11F3N2O3S/c1-25-15(24)9-5-6-12-13(7-9)21-16(26)22(14(12)23)11-4-2-3-10(8-11)17(18,19)20/h2-8H,1H3,(H,21,26)

InChI Key

QEFXJVSQLGDJFN-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02088026

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

380.35

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

3.815

Distribution Coefficient, logD

3.811

Water Solubility, LogSw

-4.19

Polar Surface Area

47.880

Acid Dissociation Constant (pKa)

9.42

Base Dissociation Constant (pKb)

-10.44

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

11.80

A0060794 in Drug Discovery

Included in Screening Libraries

Anticancer Library (62698 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer

References: we are preparing a list of scientific research reports with A0060794 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound A0060794?
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What is the minimum amount of A0060794 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for A0060794
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for A0060794
  • 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 A0060794 available by request