C111-0136 Screening compound: methyl 4-({2-[(4-fluorophenyl)carbamothioyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl}methoxy)benzoate

C111-0136 Screening compound: methyl 4-({2-[(4-fluorophenyl)carbamothioyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl}methoxy)benzoate
C111-0136 Screening compound: methyl 4-({2-[(4-fluorophenyl)carbamothioyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl}methoxy)benzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound C111-0136
methyl 4-({2-[(4-fluorophenyl)carbamothioyl]-6,7-dimethoxy-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

C111-0136

Molecular Formula

C27H27FN2O5S (C27 H27 FN2 O5 S)

Compound Name

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

IUPAC name

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

SMILES

COC(c(cc1)ccc1OCC(c(cc1OC)c(CC2)cc1OC)N2C(Nc(cc1)ccc1F)=S)=O

InChI

InChI=1S/C27H27FN2O5S/c1-32-24-14-18-12-13-30(27(36)29-20-8-6-19(28)7-9-20)23(22(18)15-25(24)33-2)16-35-21-10-4-17(5-11-21)26(31)34-3/h4-11,14-15,23H,12-13,16H2,1-3H3,(H,29,36)/t23-/m0/s1

InChI Key

UUVWFHZIHZFLCX-QHCPKHFHSA-N

MDL Number (MFCD)

MFCD04414427

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

510.59

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

5.115

Distribution Coefficient, logD

5.115

Water Solubility, LogSw

-5.09

Polar Surface Area

53.997

Acid Dissociation Constant (pKa)

13.49

Base Dissociation Constant (pKb)

-0.83

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

25.90

C111-0136 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 C111-0136 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C111-0136?
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What is the minimum amount of C111-0136 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C111-0136
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C111-0136
  • 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 C111-0136 available by request