8018-1892 Screening compound: methyl 6-{[2-(3-fluoroanilino)-2-oxoethyl]sulfanyl}-3-[(2,2,2-trifluoroacetyl)amino]-1-benzothiophene-2-carboxylate

8018-1892 Screening compound: methyl 6-{[2-(3-fluoroanilino)-2-oxoethyl]sulfanyl}-3-[(2,2,2-trifluoroacetyl)amino]-1-benzothiophene-2-carboxylate
8018-1892 Screening compound: methyl 6-{[2-(3-fluoroanilino)-2-oxoethyl]sulfanyl}-3-[(2,2,2-trifluoroacetyl)amino]-1-benzothiophene-2-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 8018-1892
methyl 6-{[2-(3-fluoroanilino)-2-oxoethyl]sulfanyl}-3-[(2,2,2-trifluoroacetyl)amino]-1-benzothiophene-2-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

8018-1892

Molecular Formula

C20H14F4N2O4S2 (C20 H14 F4 N2 O4 S2)

Compound Name

methyl 6-{[2-(3-fluoroanilino)-2-oxoethyl]sulfanyl}-3-[(2,2,2-trifluoroacetyl)amino]-1-benzothiophene-2-carboxylate

IUPAC name

methyl 6-({[(3-fluorophenyl)carbamoyl]methyl}sulfanyl)-3-(222-trifluoroacetamido)-1-benzothiophene-2-carboxylate

SMILES

COC(c(sc1c2ccc(SCC(Nc3cc(F)ccc3)=O)c1)c2NC(C(F)(F)F)=O)=O

InChI

InChI=1S/C20H14F4N2O4S2/c1-30-18(28)17-16(26-19(29)20(22,23)24)13-6-5-12(8-14(13)32-17)31-9-15(27)25-11-4-2-3-10(21)7-11/h2-8H,9H2,1H3,(H,25,27)(H,26,29)

InChI Key

IHJUFGMKWOZDNK-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD07657134

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

486.47

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

4.215

Distribution Coefficient, logD

1.560

Water Solubility, LogSw

-4.46

Polar Surface Area

67.004

Acid Dissociation Constant (pKa)

4.75

Base Dissociation Constant (pKb)

-0.39

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

15.00

8018-1892 in Drug Discovery

Included in Screening Libraries

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 8018-1892 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8018-1892?
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What is the minimum amount of 8018-1892 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8018-1892
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8018-1892
  • 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 8018-1892 available by request