C111-0147 Screening compound: methyl 4-({6,7-dimethoxy-2-[(4-nitrophenyl)carbamothioyl]-1,2,3,4-tetrahydroisoquinolin-1-yl}methoxy)benzoate

C111-0147 Screening compound: methyl 4-({6,7-dimethoxy-2-[(4-nitrophenyl)carbamothioyl]-1,2,3,4-tetrahydroisoquinolin-1-yl}methoxy)benzoate
C111-0147 Screening compound: methyl 4-({6,7-dimethoxy-2-[(4-nitrophenyl)carbamothioyl]-1,2,3,4-tetrahydroisoquinolin-1-yl}methoxy)benzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound C111-0147
methyl 4-({6,7-dimethoxy-2-[(4-nitrophenyl)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

C111-0147

Molecular Formula

C27H27N3O7S (C27 H27 N3 O7 S)

Compound Name

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

IUPAC name

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

SMILES

COC(c(cc1)ccc1OCC(c(cc1OC)c(CC2)cc1OC)N2C(Nc(cc1)ccc1[N+]([O-])=O)=S)=O

InChI

InChI=1S/C27H27N3O7S/c1-34-24-14-18-12-13-29(27(38)28-19-6-8-20(9-7-19)30(32)33)23(22(18)15-25(24)35-2)16-37-21-10-4-17(5-11-21)26(31)36-3/h4-11,14-15,23H,12-13,16H2,1-3H3,(H,28,38)/t23-/m0/s1

InChI Key

GAABUYSZKWUGRW-QHCPKHFHSA-N

MDL Number (MFCD)

MFCD04414438

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

537.59

Hydrogen Bond Acceptors Count

12.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

11.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

5.012

Distribution Coefficient, logD

5.012

Water Solubility, LogSw

-4.64

Polar Surface Area

87.379

Acid Dissociation Constant (pKa)

12.36

Base Dissociation Constant (pKb)

-2.75

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

25.90

C111-0147 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 C111-0147 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C111-0147?
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What is the minimum amount of C111-0147 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C111-0147
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C111-0147
  • 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 C111-0147 available by request