8012-0682 Screening compound: ethyl 2-[(3-chlorophenyl)formamido]-2-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3,3,3-trifluoropropanoate

8012-0682 Screening compound: ethyl 2-[(3-chlorophenyl)formamido]-2-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3,3,3-trifluoropropanoate
8012-0682 Screening compound: ethyl 2-[(3-chlorophenyl)formamido]-2-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3,3,3-trifluoropropanoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 8012-0682
ethyl 2-[(3-chlorophenyl)formamido]-2-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3,3,3-trifluoropropanoate

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

8012-0682

Molecular Formula

C22H21ClF3N3O3S (C22 H21 ClF3 N3 O3 S)

Compound Name

ethyl 2-[(3-chlorophenyl)formamido]-2-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3,3,3-trifluoropropanoate

IUPAC name

ethyl 2-[(3-chlorophenyl)formamido]-2-[(3-cyano-6-methyl-4567-tetrahydro-1-benzothiophen-2-yl)amino]-333-trifluoropropanoate

SMILES

CCOC(C(C(F)(F)F)(NC(c1cccc(Cl)c1)=O)Nc(sc1c2CCC(C)C1)c2C#N)=O

InChI

InChI=1S/C22H21ClF3N3O3S/c1-3-32-20(31)21(22(24,25)26,28-18(30)13-5-4-6-14(23)10-13)29-19-16(11-27)15-8-7-12(2)9-17(15)33-19/h4-6,10,12,29H,3,7-9H2,1-2H3,(H,28,30)

InChI Key

YJLLITBNUKTPLM-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02933828

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

499.94

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

5.900

Distribution Coefficient, logD

3.839

Water Solubility, LogSw

-6.08

Polar Surface Area

71.052

Acid Dissociation Constant (pKa)

5.34

Base Dissociation Constant (pKb)

-6.87

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

40.90

8012-0682 in Drug Discovery

Included in Screening Libraries

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 8012-0682 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8012-0682?
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What is the minimum amount of 8012-0682 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8012-0682
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8012-0682
  • 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 8012-0682 available by request