C111-0060 Screening compound: N-(4-ethoxyphenyl)-6,7-dimethoxy-1-[(2-methoxyphenoxy)methyl]-1,2,3,4-tetrahydroisoquinoline-2-carbothioamide

C111-0060 Screening compound: N-(4-ethoxyphenyl)-6,7-dimethoxy-1-[(2-methoxyphenoxy)methyl]-1,2,3,4-tetrahydroisoquinoline-2-carbothioamide
C111-0060 Screening compound: N-(4-ethoxyphenyl)-6,7-dimethoxy-1-[(2-methoxyphenoxy)methyl]-1,2,3,4-tetrahydroisoquinoline-2-carbothioamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C111-0060
N-(4-ethoxyphenyl)-6,7-dimethoxy-1-[(2-methoxyphenoxy)methyl]-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

C111-0060

Molecular Formula

C28H32N2O5S (C28 H32 N2 O5 S)

Compound Name

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

IUPAC name

N-(4-ethoxyphenyl)-67-dimethoxy-1-[(2-methoxyphenoxy)methyl]-1234-tetrahydroisoquinoline-2-carbothioamide

SMILES

CCOc(cc1)ccc1NC(N(CC1)C(COc(cccc2)c2OC)c(cc2OC)c1cc2OC)=S

InChI

InChI=1S/C28H32N2O5S/c1-5-34-21-12-10-20(11-13-21)29-28(36)30-15-14-19-16-26(32-3)27(33-4)17-22(19)23(30)18-35-25-9-7-6-8-24(25)31-2/h6-13,16-17,23H,5,14-15,18H2,1-4H3,(H,29,36)/t23-/m0/s1

InChI Key

XWPFOTOTUACDDL-QHCPKHFHSA-N

MDL Number (MFCD)

MFCD04414347

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

508.64

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

11.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

5.236

Distribution Coefficient, logD

5.236

Water Solubility, LogSw

-5.09

Polar Surface Area

47.664

Acid Dissociation Constant (pKa)

14.96

Base Dissociation Constant (pKb)

3.89

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

32.10

References: we are preparing a list of scientific research reports with C111-0060 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C111-0060?
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What is the minimum amount of C111-0060 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C111-0060
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C111-0060
  • 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 C111-0060 available by request