8012-0629 Screening compound: ethyl 2-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-[(ethoxycarbonyl)amino]-3,3,3-trifluoropropanoate

8012-0629 Screening compound: ethyl 2-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-[(ethoxycarbonyl)amino]-3,3,3-trifluoropropanoate
8012-0629 Screening compound: ethyl 2-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-[(ethoxycarbonyl)amino]-3,3,3-trifluoropropanoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 8012-0629
ethyl 2-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-[(ethoxycarbonyl)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

8012-0629

Molecular Formula

C18H22F3N3O4S (C18 H22 F3 N3 O4 S)

Compound Name

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

IUPAC name

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

SMILES

CCOC(C(C(F)(F)F)(NC(OCC)=O)Nc(sc1c2CCC(C)C1)c2C#N)=O

InChI

InChI=1S/C18H22F3N3O4S/c1-4-27-15(25)17(18(19,20)21,24-16(26)28-5-2)23-14-12(9-22)11-7-6-10(3)8-13(11)29-14/h10,23H,4-8H2,1-3H3,(H,24,26)

InChI Key

XFJHEMDMGIKTPT-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02933803

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

433.45

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

11.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

4.473

Distribution Coefficient, logD

3.873

Water Solubility, LogSw

-4.32

Polar Surface Area

79.404

Acid Dissociation Constant (pKa)

6.93

Base Dissociation Constant (pKb)

-6.87

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

61.10

References: we are preparing a list of scientific research reports with 8012-0629 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8012-0629?
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What is the minimum amount of 8012-0629 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8012-0629
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8012-0629
  • 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 8012-0629 available by request