C494-0158 Screening compound: ethyl 3-amino-5-methyl-4-oxo-2-[({[2-(trifluoromethyl)phenyl]carbamoyl}methyl)sulfanyl]-3H,4H-thieno[2,3-d]pyrimidine-6-carboxylate

C494-0158 Screening compound: ethyl 3-amino-5-methyl-4-oxo-2-[({[2-(trifluoromethyl)phenyl]carbamoyl}methyl)sulfanyl]-3H,4H-thieno[2,3-d]pyrimidine-6-carboxylate
C494-0158 Screening compound: ethyl 3-amino-5-methyl-4-oxo-2-[({[2-(trifluoromethyl)phenyl]carbamoyl}methyl)sulfanyl]-3H,4H-thieno[2,3-d]pyrimidine-6-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound C494-0158
ethyl 3-amino-5-methyl-4-oxo-2-[({[2-(trifluoromethyl)phenyl]carbamoyl}methyl)sulfanyl]-3H,4H-thieno[2,3-d]pyrimidine-6-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

C494-0158

Molecular Formula

C19H17F3N4O4S2 (C19 H17 F3 N4 O4 S2)

Compound Name

ethyl 3-amino-5-methyl-4-oxo-2-[({[2-(trifluoromethyl)phenyl]carbamoyl}methyl)sulfanyl]-3H,4H-thieno[2,3-d]pyrimidine-6-carboxylate

IUPAC name

ethyl 3-amino-5-methyl-4-oxo-2-[({[2-(trifluoromethyl)phenyl]carbamoyl}methyl)sulfanyl]-3H4H-thieno[23-d]pyrimidine-6-carboxylate

SMILES

CCOC(c1c(C)c(C(N(C(SCC(Nc2c(C(F)(F)F)cccc2)=O)=N2)N)=O)c2s1)=O

InChI

InChI=1S/C19H17F3N4O4S2/c1-3-30-17(29)14-9(2)13-15(32-14)25-18(26(23)16(13)28)31-8-12(27)24-11-7-5-4-6-10(11)19(20,21)22/h4-7H,3,8,23H2,1-2H3,(H,24,27)

InChI Key

HWPUMELOSWXOBJ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14761915

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

486.5

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

2.992

Distribution Coefficient, logD

2.992

Water Solubility, LogSw

-3.44

Polar Surface Area

85.656

Acid Dissociation Constant (pKa)

12.78

Base Dissociation Constant (pKb)

-0.58

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

26.30

References: we are preparing a list of scientific research reports with C494-0158 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C494-0158?
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What is the minimum amount of C494-0158 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C494-0158
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C494-0158
  • 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 C494-0158 available by request