C111-0089 Screening compound: N-(2,4-dimethylphenyl)-1-[(4-fluorophenoxy)methyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-2-carbothioamide

C111-0089 Screening compound: N-(2,4-dimethylphenyl)-1-[(4-fluorophenoxy)methyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-2-carbothioamide
C111-0089 Screening compound: N-(2,4-dimethylphenyl)-1-[(4-fluorophenoxy)methyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-2-carbothioamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C111-0089
N-(2,4-dimethylphenyl)-1-[(4-fluorophenoxy)methyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-2-carbothioamide

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

C111-0089

Molecular Formula

C27H29FN2O3S (C27 H29 FN2 O3 S)

Compound Name

N-(2,4-dimethylphenyl)-1-[(4-fluorophenoxy)methyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-2-carbothioamide

IUPAC name

N-(24-dimethylphenyl)-1-[(4-fluorophenoxy)methyl]-67-dimethoxy-1234-tetrahydroisoquinoline-2-carbothioamide

SMILES

Cc(cc1)cc(C)c1NC(N(CC1)C(COc(cc2)ccc2F)c(cc2OC)c1cc2OC)=S

InChI

InChI=1S/C27H29FN2O3S/c1-17-5-10-23(18(2)13-17)29-27(34)30-12-11-19-14-25(31-3)26(32-4)15-22(19)24(30)16-33-21-8-6-20(28)7-9-21/h5-10,13-15,24H,11-12,16H2,1-4H3,(H,29,34)/t24-/m0/s1

InChI Key

NDTXPFDDCFIZSX-DEOSSOPVSA-N

MDL Number (MFCD)

MFCD04414376

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

480.6

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

5.850

Distribution Coefficient, logD

5.850

Water Solubility, LogSw

-5.51

Polar Surface Area

32.126

Acid Dissociation Constant (pKa)

14.93

Base Dissociation Constant (pKb)

1.29

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

29.60

C111-0089 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 C111-0089 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C111-0089?
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What is the minimum amount of C111-0089 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C111-0089
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C111-0089
  • 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 C111-0089 available by request