C111-0132 Screening compound: methyl 4-({6,7-dimethoxy-2-[(4-methoxyphenyl)carbamothioyl]-1,2,3,4-tetrahydroisoquinolin-1-yl}methoxy)benzoate

C111-0132 Screening compound: methyl 4-({6,7-dimethoxy-2-[(4-methoxyphenyl)carbamothioyl]-1,2,3,4-tetrahydroisoquinolin-1-yl}methoxy)benzoate
C111-0132 Screening compound: methyl 4-({6,7-dimethoxy-2-[(4-methoxyphenyl)carbamothioyl]-1,2,3,4-tetrahydroisoquinolin-1-yl}methoxy)benzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound C111-0132
methyl 4-({6,7-dimethoxy-2-[(4-methoxyphenyl)carbamothioyl]-1,2,3,4-tetrahydroisoquinolin-1-yl}methoxy)benzoate

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

C111-0132

Molecular Formula

C28H30N2O6S (C28 H30 N2 O6 S)

Compound Name

methyl 4-({6,7-dimethoxy-2-[(4-methoxyphenyl)carbamothioyl]-1,2,3,4-tetrahydroisoquinolin-1-yl}methoxy)benzoate

IUPAC name

methyl 4-({67-dimethoxy-2-[(4-methoxyphenyl)carbamothioyl]-1234-tetrahydroisoquinolin-1-yl}methoxy)benzoate

SMILES

COC(c(cc1)ccc1OCC(c(cc1OC)c(CC2)cc1OC)N2C(Nc(cc1)ccc1OC)=S)=O

InChI

InChI=1S/C28H30N2O6S/c1-32-21-11-7-20(8-12-21)29-28(37)30-14-13-19-15-25(33-2)26(34-3)16-23(19)24(30)17-36-22-9-5-18(6-10-22)27(31)35-4/h5-12,15-16,24H,13-14,17H2,1-4H3,(H,29,37)/t24-/m0/s1

InChI Key

PDJFWJHAKSINTC-DEOSSOPVSA-N

MDL Number (MFCD)

MFCD04414423

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

522.62

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

11.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

5.068

Distribution Coefficient, logD

5.068

Water Solubility, LogSw

-4.69

Polar Surface Area

61.541

Acid Dissociation Constant (pKa)

14.96

Base Dissociation Constant (pKb)

3.89

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

28.60

C111-0132 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 C111-0132 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C111-0132?
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What is the minimum amount of C111-0132 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C111-0132
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C111-0132
  • 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 C111-0132 available by request